diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index f39a88716..309bddbff 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -2,9 +2,9 @@ name: Makefile CI on: push: - branches: [ "develop" ] + branches: [ "develop", "f-exx-opt" ] pull_request: - branches: [ "develop" ] + branches: [ "develop", "f-exx-opt" ] # Manual dispatch for including all multiply kernels in matrix. # We don't want this to run on every commit, but it's useful # to be able to launch it manually @@ -70,11 +70,9 @@ jobs: multiply_kernel: ompDojk - test_all_multiply_kernels: false multiply_kernel: ompGemm - - test_all_multiply_kernels: false - multiply_kernel: ompGemm_m steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: fetch-depth: '0' @@ -84,7 +82,7 @@ jobs: sudo apt install openmpi-bin libopenmpi-dev libfftw3-dev libblas3 liblapack3 libscalapack-openmpi-dev libxc-dev - name: Set up Python - uses: actions/setup-python@v4 + uses: actions/setup-python@v5 with: python-version: '3.10' @@ -119,7 +117,31 @@ jobs: run: | mpirun -np ${{matrix.np}} ../../bin/Conquest cat Conquest_out - + + - name: Run test 004 + working-directory: ${{github.workspace}}/testsuite/test_004_isol_C2H4_4proc_PBE0CRI + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + + - name: Run test 005 + working-directory: ${{github.workspace}}/testsuite/test_005_isol_C2H4_4proc_PBE0GTO + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + + - name: Run test 006 + working-directory: ${{github.workspace}}/testsuite/test_006_isol_C2H4_4proc_PBE0ERI + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + + - name: Run test 007 + working-directory: ${{github.workspace}}/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + - name: Check test results working-directory: ${{github.workspace}}/testsuite run: pytest test_check_output.py diff --git a/.gitignore b/.gitignore index 5e147fff1..29cd389b1 100644 --- a/.gitignore +++ b/.gitignore @@ -1,4 +1,7 @@ bin/* deps.obj.inc *~ -src/system/system.make \ No newline at end of file +src/system/system.make + +# Ignore folders within each benchmark but not files +benchmarks/*/**/ diff --git a/README.md b/README.md index 01cd052df..a0e032853 100644 --- a/README.md +++ b/README.md @@ -50,4 +50,4 @@ DOI for the specific version you have used in any given study. ## Version number -CONQUEST is now at version 1.3 (tag:v1.3) +CONQUEST is now at version 1.4 (tag:v1.4) diff --git a/benchmarks/.gitignore b/benchmarks/.gitignore new file mode 100644 index 000000000..2d316f004 --- /dev/null +++ b/benchmarks/.gitignore @@ -0,0 +1,8 @@ +__pycache__ +Conquest_o* +Conquest_w* +*.i00* +*.bib +*.dat +*.log +fort.* \ No newline at end of file diff --git a/benchmarks/reframe/exx_runonly.py b/benchmarks/reframe/exx_runonly.py new file mode 100644 index 000000000..08739bb34 --- /dev/null +++ b/benchmarks/reframe/exx_runonly.py @@ -0,0 +1,220 @@ +# Import modules from reframe and excalibur-tests +import reframe as rfm +import reframe.utility.sanity as sn + +class ConquestBaseBenchmark(rfm.RunOnlyRegressionTest): + + # Run configuration + ## Mandatory ReFrame setup + valid_systems = ['-gpu'] + valid_prog_environs = ['default'] + + ## Executable + executable_opts = [''] + + ## Scheduler options + time_limit = '30m' + + conquest_base_dir = variable(str, value='foo') + + @run_after('setup') + def setup_variables(self): + self.executable = f"{self.conquest_base_dir}/bin/Conquest" + self.num_tasks = self.num_tasks_param + self.num_cpus_per_task = self.num_cpus_per_task_param + self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}' + self.env_vars['OMP_STACKSIZE'] = '100M' + + if self.current_partition.scheduler.registered_name == 'sge': + # `self.num_tasks` or `self.num_cpus_per_task` may be `None`, here + # we default to `1` if not set. + num_tasks = self.num_tasks or 1 + num_cpus_per_task = self.num_cpus_per_task or 1 + # Set the total number of CPUs to be requested for the SGE scheduler. + # Set to a full node size to reduce runtime variance. + self.extra_resources['mpi'] = {'num_slots': self.current_partition.processor.num_cpus} #num_tasks * num_cpus_per_task} + + @sanity_function + def validate_solution(self): + return sn.assert_found(r'Total run time was:.*', self.stdout) + + @performance_function('s', perf_key='Runtime') + def extract_runtime_perf(self): + return sn.extractsingle(r'Total run time was:\s+(\S+)\s+seconds', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_setup_runtime') + def extract_exx_setup_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_setup\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_fetch_runtime') + def extract_exx_fetch_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_fetch\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_evalpao_runtime') + def extract_exx_evalpao_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_evalpao\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_allocat_runtime') + def extract_exx_allocat_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_allocat\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_dealloc_runtime') + def extract_exx_dealloc_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_dealloc\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_kernel_runtime') + def extract_exx_kernel_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_kernel\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_total_runtime') + def extract_exx_total_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_total\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) + + @performance_function('MB', perf_key='Memory') + def extract_memory_perf(self): + return sn.extractsingle(r'Max total mem use is\s+(\S+)\s+MB', self.stdout, 1, float) + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_2(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_4(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0_4_SCF(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0_4_SCF(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto .") + +@rfm.simple_test +class test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6"} + num_tasks_param = parameter([2,4]) + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion .") + + +# @rfm.simple_test +# class Water64(ConquestBaseBenchmark): + +# tags = {"water64"} +# num_tasks_param = 8 +# num_cpus_per_task = 4 + +# @run_before('run') +# def get_input(self): +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/Conquest_input .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H2O_coord.in .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H_SZ.ion .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H_SZP.ion .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/O_SZ.ion .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/O_SZP.ion .") diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 0 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 0.24219236097 + 0.01001624006 0.24253943247 + 0.02003248012 0.24357992712 + 0.03004872017 0.24531168886 + 0.04006496023 0.24773113109 + 0.05008120029 0.25083324710 + 0.06009744035 0.25461162454 + 0.07011368041 0.25905846400 + 0.08012992046 0.26416460142 + 0.09014616052 0.26991953448 + 0.10016240058 0.27631145273 + 0.11017864064 0.28332727126 + 0.12019488070 0.29095266804 + 0.13021112075 0.29917212448 + 0.14022736081 0.30796896923 + 0.15024360087 0.31732542506 + 0.16025984093 0.32722265843 + 0.17027608099 0.33764083187 + 0.18029232104 0.34855915870 + 0.19030856110 0.35995595998 + 0.20032480116 0.37180872357 + 0.21034104122 0.38409416486 + 0.22035728128 0.39678828918 + 0.23037352134 0.40986645549 + 0.24038976139 0.42330344119 + 0.25040600145 0.43707350787 + 0.26042224151 0.45115046762 + 0.27043848157 0.46550774988 + 0.28045472163 0.48011846838 + 0.29047096168 0.49495548815 + 0.30048720174 0.50999149222 + 0.31050344180 0.52519904794 + 0.32051968186 0.54055067256 + 0.33053592192 0.55601889804 + 0.34055216197 0.57157633475 + 0.35056840203 0.58719573397 + 0.36058464209 0.60285004895 + 0.37060088215 0.61851249446 + 0.38061712221 0.63415660457 + 0.39063336226 0.64975628855 + 0.40064960232 0.66528588483 + 0.41066584238 0.68072021273 + 0.42068208244 0.69603462206 + 0.43069832250 0.71120504028 + 0.44071456255 0.72620801730 + 0.45073080261 0.74102076772 + 0.46074704267 0.75562121049 + 0.47076328273 0.76998800597 + 0.48077952279 0.78410059022 + 0.49079576284 0.79793920663 + 0.50081200290 0.81148493476 + 0.51082824296 0.82471971644 + 0.52084448302 0.83762637896 + 0.53086072308 0.85018865572 + 0.54087696313 0.86239120380 + 0.55089320319 0.87421961900 + 0.56090944325 0.88566044804 + 0.57092568331 0.89670119809 + 0.58094192337 0.90733034358 + 0.59095816342 0.91753733042 + 0.60097440348 0.92731257771 + 0.61099064354 0.93664747679 + 0.62100688360 0.94553438796 + 0.63102312366 0.95396663477 + 0.64103936371 0.96193849596 + 0.65105560377 0.96944519524 + 0.66107184383 0.97648288878 + 0.67108808389 0.98304865075 + 0.68110432395 0.98914045684 + 0.69112056401 0.99475716575 + 0.70113680406 0.99989849904 + 0.71115304412 1.00456501916 + 0.72116928418 1.00875810589 + 0.73118552424 1.01247993119 + 0.74120176430 1.01573343278 + 0.75121800435 1.01852228621 + 0.76123424441 1.02085087579 + 0.77125048447 1.02272426451 + 0.78126672453 1.02414816273 + 0.79128296459 1.02512889619 + 0.80129920464 1.02567337303 + 0.81131544470 1.02578905029 + 0.82133168476 1.02548389972 + 0.83134792482 1.02476637317 + 0.84136416488 1.02364536755 + 0.85138040493 1.02213018970 + 0.86139664499 1.02023052087 + 0.87141288505 1.01795638142 + 0.88142912511 1.01531809535 + 0.89144536517 1.01232625525 + 0.90146160522 1.00899168732 + 0.91147784528 1.00532541684 + 0.92149408534 1.00133863424 + 0.93151032540 0.99704266160 + 0.94152656546 0.99244891987 + 0.95154280551 0.98756889694 + 0.96155904557 0.98241411654 + 0.97157528563 0.97699610800 + 0.98159152569 0.97132637725 + 0.99160776575 0.96541637877 + 1.00162400580 0.95927748878 + 1.01164024586 0.95292097975 + 1.02165648592 0.94635799621 + 1.03167272598 0.93959953198 + 1.04168896604 0.93265640878 + 1.05170520609 0.92553925649 + 1.06172144615 0.91825849477 + 1.07173768621 0.91082431646 + 1.08175392627 0.90324667243 + 1.09177016633 0.89553525824 + 1.10178640638 0.88769950229 + 1.11180264644 0.87974855577 + 1.12181888650 0.87169128425 + 1.13183512656 0.86353626094 + 1.14185136662 0.85529176157 + 1.15186760668 0.84696576106 + 1.16188384673 0.83856593164 + 1.17190008679 0.83009964268 + 1.18191632685 0.82157396209 + 1.19193256691 0.81299565911 + 1.20194880697 0.80437120869 + 1.21196504702 0.79570679718 + 1.22198128708 0.78700833521 + 1.23199752714 0.77828147195 + 1.24201376720 0.76953161021 + 1.25203000726 0.76076391329 + 1.26204624731 0.75198331432 + 1.27206248737 0.74319452492 + 1.28207872743 0.73440204351 + 1.29209496749 0.72561016335 + 1.30211120755 0.71682298025 + 1.31212744760 0.70804440005 + 1.32214368766 0.69927814577 + 1.33215992772 0.69052776460 + 1.34217616778 0.68179663455 + 1.35219240784 0.67308797092 + 1.36220864789 0.66440483249 + 1.37222488795 0.65575012756 + 1.38224112801 0.64712661970 + 1.39225736807 0.63853693332 + 1.40227360813 0.62998355908 + 1.41228984818 0.62146885900 + 1.42230608824 0.61299507153 + 1.43232232830 0.60456431635 + 1.44233856836 0.59617859896 + 1.45235480842 0.58783981521 + 1.46237104847 0.57954975554 + 1.47238728853 0.57131010923 + 1.48240352859 0.56312246833 + 1.49241976865 0.55498833156 + 1.50243600871 0.54690910798 + 1.51245224876 0.53888612063 + 1.52246848882 0.53092060994 + 1.53248472888 0.52301373706 + 1.54250096894 0.51516658710 + 1.55251720900 0.50738017216 + 1.56253344906 0.49965543435 + 1.57254968911 0.49199324863 + 1.58256592917 0.48439442557 + 1.59258216923 0.47685971401 + 1.60259840929 0.46938980362 + 1.61261464935 0.46198532736 + 1.62263088940 0.45464686386 + 1.63264712946 0.44737493969 + 1.64266336952 0.44017003158 + 1.65267960958 0.43303256851 + 1.66269584964 0.42596293379 + 1.67271208969 0.41896146696 + 1.68272832975 0.41202846575 + 1.69274456981 0.40516418785 + 1.70276080987 0.39836885267 + 1.71277704993 0.39164264305 + 1.72279328998 0.38498570683 + 1.73280953004 0.37839815847 + 1.74282577010 0.37188008051 + 1.75284201016 0.36543152501 + 1.76285825022 0.35905251498 + 1.77287449027 0.35274304568 + 1.78289073033 0.34650308590 + 1.79290697039 0.34033257924 + 1.80292321045 0.33423144527 + 1.81293945051 0.32819958065 + 1.82295569056 0.32223686027 + 1.83297193062 0.31634313832 + 1.84298817068 0.31051824924 + 1.85300441074 0.30476200875 + 1.86302065080 0.29907421480 + 1.87303689085 0.29345464842 + 1.88305313091 0.28790307464 + 1.89306937097 0.28241924329 + 1.90308561103 0.27700288982 + 1.91310185109 0.27165373607 + 1.92311809114 0.26637149100 + 1.93313433120 0.26115585140 + 1.94315057126 0.25600650258 + 1.95316681132 0.25092311904 + 1.96318305138 0.24590536505 + 1.97319929143 0.24095289533 + 1.98321553149 0.23606535556 + 1.99323177155 0.23124238296 + 2.00324801161 0.22648360685 + 2.01326425167 0.22178864913 + 2.02328049173 0.21715712480 + 2.03329673178 0.21258864239 + 2.04331297184 0.20808280447 + 2.05332921190 0.20363920804 + 2.06334545196 0.19925744495 + 2.07336169202 0.19493710234 + 2.08337793207 0.19067776297 + 2.09339417213 0.18647900561 + 2.10341041219 0.18234040542 + 2.11342665225 0.17826153421 + 2.12344289231 0.17424196086 + 2.13345913236 0.17028125155 + 2.14347537242 0.16637897010 + 2.15349161248 0.16253467823 + 2.16350785254 0.15874793585 + 2.17352409260 0.15501830130 + 2.18354033265 0.15134533161 + 2.19355657271 0.14772858273 + 2.20357281277 0.14416760978 + 2.21358905283 0.14066196722 + 2.22360529289 0.13721120910 + 2.23362153294 0.13381488924 + 2.24363777300 0.13047256142 + 2.25365401306 0.12718377956 + 2.26367025312 0.12394809789 + 2.27368649318 0.12076507112 + 2.28370273323 0.11763425459 + 2.29371897329 0.11455520443 + 2.30373521335 0.11152747768 + 2.31375145341 0.10855063243 + 2.32376769347 0.10562422800 + 2.33378393352 0.10274782497 + 2.34380017358 0.09992098536 + 2.35381641364 0.09714327274 + 2.36383265370 0.09441425231 + 2.37384889376 0.09173349101 + 2.38386513381 0.08910055760 + 2.39388137387 0.08651502279 + 2.40389761393 0.08397645928 + 2.41391385399 0.08148444185 + 2.42393009405 0.07903854748 + 2.43394633411 0.07663835533 + 2.44396257416 0.07428344691 + 2.45397881422 0.07197340607 + 2.46399505428 0.06970781909 + 2.47401129434 0.06748627473 + 2.48402753440 0.06530836429 + 2.49404377445 0.06317368164 + 2.50406001451 0.06108182330 + 2.51407625457 0.05903238845 + 2.52409249463 0.05702497897 + 2.53410873469 0.05505919950 + 2.54412497474 0.05313465749 + 2.55414121480 0.05125096316 + 2.56415745486 0.04940772960 + 2.57417369492 0.04760457279 + 2.58418993498 0.04584111157 + 2.59420617503 0.04411696773 + 2.60422241509 0.04243176600 + 2.61423865515 0.04078513404 + 2.62425489521 0.03917670253 + 2.63427113527 0.03760610511 + 2.64428737532 0.03607297844 + 2.65430361538 0.03457696218 + 2.66431985544 0.03311769903 + 2.67433609550 0.03169483472 + 2.68435233556 0.03030801801 + 2.69436857561 0.02895690072 + 2.70438481567 0.02764113771 + 2.71440105573 0.02636038689 + 2.72441729579 0.02511430923 + 2.73443353585 0.02390256874 + 2.74444977590 0.02272483249 + 2.75446601596 0.02158077060 + 2.76448225602 0.02047005623 + 2.77449849608 0.01939236557 + 2.78451473614 0.01834737788 + 2.79453097619 0.01733477542 + 2.80454721625 0.01635424347 + 2.81456345631 0.01540547034 + 2.82457969637 0.01448814734 + 2.83459593643 0.01360196878 + 2.84461217648 0.01274663194 + 2.85462841654 0.01192183709 + 2.86464465660 0.01112728747 + 2.87466089666 0.01036268923 + 2.88467713672 0.00962775151 + 2.89469337678 0.00892218635 + 2.90470961683 0.00824570869 + 2.91472585689 0.00759803638 + 2.92474209695 0.00697889015 + 2.93475833701 0.00638799360 + 2.94477457707 0.00582507316 + 2.95479081712 0.00528985811 + 2.96480705718 0.00478208055 + 2.97482329724 0.00430147536 + 2.98483953730 0.00384778022 + 2.99485577736 0.00342073557 + 3.00487201741 0.00302008459 + 3.01488825747 0.00264557321 + 3.02490449753 0.00229695003 + 3.03492073759 0.00197396637 + 3.04493697765 0.00167637623 + 3.05495321770 0.00140393623 + 3.06496945776 0.00115640564 + 3.07498569782 0.00093354636 + 3.08500193788 0.00073512286 + 3.09501817794 0.00056090218 + 3.10503441799 0.00041065394 + 3.11505065805 0.00028415027 + 3.12506689811 0.00018116581 + 3.13508313817 0.00010147756 + 3.14509937823 0.00004486523 + 3.15511561828 0.00001111112 + 3.16513185834 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 3.96787415523 + 0.01001624006 3.96710168985 + 0.02003248012 3.96478524047 + 0.03004872017 3.96092766210 + 0.04006496023 3.95553371210 + 0.05008120029 3.94861004995 + 0.06009744035 3.94016523647 + 0.07011368041 3.93020973240 + 0.08012992046 3.91875589590 + 0.09014616052 3.90581797888 + 0.10016240058 3.89141212164 + 0.11017864064 3.87555634545 + 0.12019488070 3.85827054262 + 0.13021112075 3.83957646355 + 0.14022736081 3.81949770037 + 0.15024360087 3.79805966660 + 0.16025984093 3.77528957243 + 0.17027608099 3.75121639514 + 0.18029232104 3.72587084424 + 0.19030856110 3.69928532102 + 0.20032480116 3.67149387204 + 0.21034104122 3.64253213649 + 0.22035728128 3.61243728703 + 0.23037352134 3.58124796407 + 0.24038976139 3.54900420344 + 0.25040600145 3.51574735739 + 0.26042224151 3.48152000916 + 0.27043848157 3.44636588110 + 0.28045472163 3.41032973691 + 0.29047096168 3.37345727798 + 0.30048720174 3.33579503461 + 0.31050344180 3.29739025243 + 0.32051968186 3.25829077459 + 0.33053592192 3.21854492050 + 0.34055216197 3.17820136162 + 0.35056840203 3.13730899529 + 0.36058464209 3.09591681712 + 0.37060088215 3.05407379300 + 0.38061712221 3.01182873134 + 0.39063336226 2.96923015661 + 0.40064960232 2.92632618480 + 0.41066584238 2.88316440175 + 0.42068208244 2.83979174514 + 0.43069832250 2.79625439084 + 0.44071456255 2.75259764439 + 0.45073080261 2.70886583829 + 0.46074704267 2.66510223568 + 0.47076328273 2.62134894084 + 0.48077952279 2.57764681726 + 0.49079576284 2.53403541330 + 0.50081200290 2.49055289600 + 0.51082824296 2.44723599318 + 0.52084448302 2.40411994382 + 0.53086072308 2.36123845705 + 0.54087696313 2.31862367940 + 0.55089320319 2.27630617030 + 0.56090944325 2.23431488578 + 0.57092568331 2.19267716972 + 0.58094192337 2.15141875268 + 0.59095816342 2.11056375767 + 0.60097440348 2.07013471246 + 0.61099064354 2.03015256791 + 0.62100688360 1.99063672184 + 0.63102312366 1.95160504768 + 0.64103936371 1.91307392761 + 0.65105560377 1.87505828925 + 0.66107184383 1.83757164553 + 0.67108808389 1.80062613713 + 0.68110432395 1.76423257681 + 0.69112056401 1.72840049507 + 0.70113680406 1.69313818686 + 0.71115304412 1.65845275858 + 0.72116928418 1.62435017499 + 0.73118552424 1.59083530588 + 0.74120176430 1.55791197181 + 0.75121800435 1.52558298896 + 0.76123424441 1.49385021259 + 0.77125048447 1.46271457920 + 0.78126672453 1.43217614712 + 0.79128296459 1.40223413549 + 0.80129920464 1.37288696161 + 0.81131544470 1.34413227688 + 0.82133168476 1.31596700109 + 0.83134792482 1.28838735549 + 0.84136416488 1.26138889463 + 0.85138040493 1.23496653716 + 0.86139664499 1.20911459587 + 0.87141288505 1.18382680714 + 0.88142912511 1.15909635994 + 0.89144536517 1.13491592485 + 0.90146160522 1.11127768295 + 0.91147784528 1.08817335514 + 0.92149408534 1.06559423189 + 0.93151032540 1.04353120360 + 0.94152656546 1.02197479171 + 0.95154280551 1.00091518073 + 0.96155904557 0.98034225123 + 0.97157528563 0.96024561368 + 0.98159152569 0.94061464345 + 0.99160776575 0.92143851662 + 1.00162400580 0.90270624662 + 1.01164024586 0.88440672165 + 1.02165648592 0.86652874269 + 1.03167272598 0.84906106180 + 1.04168896604 0.83199242063 + 1.05170520609 0.81531158881 + 1.06172144615 0.79900740200 + 1.07173768621 0.78306879926 + 1.08175392627 0.76748485942 + 1.09177016633 0.75224483631 + 1.10178640638 0.73733819226 + 1.11180264644 0.72275462985 + 1.12181888650 0.70848412137 + 1.13183512656 0.69451693592 + 1.14185136662 0.68084366379 + 1.15186760668 0.66745523778 + 1.16188384673 0.65434295158 + 1.17190008679 0.64149847461 + 1.18191632685 0.62891386358 + 1.19193256691 0.61658157040 + 1.20194880697 0.60449444658 + 1.21196504702 0.59264574394 + 1.22198128708 0.58102911181 + 1.23199752714 0.56963859075 + 1.24201376720 0.55846860257 + 1.25203000726 0.54751393781 + 1.26204624731 0.53676974165 + 1.27206248737 0.52623148853 + 1.28207872743 0.51589486811 + 1.29209496749 0.50575571306 + 1.30211120755 0.49580993235 + 1.31212744760 0.48605353649 + 1.32214368766 0.47648262928 + 1.33215992772 0.46709340523 + 1.34217616778 0.45788214675 + 1.35219240784 0.44884522208 + 1.36220864789 0.43997908299 + 1.37222488795 0.43128026264 + 1.38224112801 0.42274537345 + 1.39225736807 0.41437110508 + 1.40227360813 0.40615422242 + 1.41228984818 0.39809156371 + 1.42230608824 0.39018003865 + 1.43232232830 0.38241662664 + 1.44233856836 0.37479837498 + 1.45235480842 0.36732239719 + 1.46237104847 0.35998587141 + 1.47238728853 0.35278603872 + 1.48240352859 0.34572020166 + 1.49241976865 0.33878572269 + 1.50243600871 0.33198002269 + 1.51245224876 0.32530057961 + 1.52246848882 0.31874492700 + 1.53248472888 0.31231065274 + 1.54250096894 0.30599539766 + 1.55251720900 0.29979685430 + 1.56253344906 0.29371276568 + 1.57254968911 0.28774092404 + 1.58256592917 0.28187916973 + 1.59258216923 0.27612539001 + 1.60259840929 0.27047751795 + 1.61261464935 0.26493353136 + 1.62263088940 0.25949145173 + 1.63264712946 0.25414934317 + 1.64266336952 0.24890531142 + 1.65267960958 0.24375750290 + 1.66269584964 0.23870410373 + 1.67271208969 0.23374333877 + 1.68272832975 0.22887347080 + 1.69274456981 0.22409279956 + 1.70276080987 0.21939966090 + 1.71277704993 0.21479242599 + 1.72279328998 0.21026950045 + 1.73280953004 0.20582932358 + 1.74282577010 0.20147036756 + 1.75284201016 0.19719113673 + 1.76285825022 0.19299016680 + 1.77287449027 0.18886602418 + 1.78289073033 0.18481730525 + 1.79290697039 0.18084263566 + 1.80292321045 0.17694066969 + 1.81293945051 0.17311008960 + 1.82295569056 0.16934960494 + 1.83297193062 0.16565795202 + 1.84298817068 0.16203389320 + 1.85300441074 0.15847621638 + 1.86302065080 0.15498373438 + 1.87303689085 0.15155528442 + 1.88305313091 0.14818972750 + 1.89306937097 0.14488594793 + 1.90308561103 0.14164285278 + 1.91310185109 0.13845937136 + 1.92311809114 0.13533445475 + 1.93313433120 0.13226707529 + 1.94315057126 0.12925622611 + 1.95316681132 0.12630092068 + 1.96318305138 0.12340019234 + 1.97319929143 0.12055309386 + 1.98321553149 0.11775869703 + 1.99323177155 0.11501609222 + 2.00324801161 0.11232438796 + 2.01326425167 0.10968271059 + 2.02328049173 0.10709020380 + 2.03329673178 0.10454602829 + 2.04331297184 0.10204936139 + 2.05332921190 0.09959939670 + 2.06334545196 0.09719534371 + 2.07336169202 0.09483642750 + 2.08337793207 0.09252188835 + 2.09339417213 0.09025098143 + 2.10341041219 0.08802297650 + 2.11342665225 0.08583715755 + 2.12344289231 0.08369282253 + 2.13345913236 0.08158928302 + 2.14347537242 0.07952586397 + 2.15349161248 0.07750190338 + 2.16350785254 0.07551675203 + 2.17352409260 0.07356977320 + 2.18354033265 0.07166034244 + 2.19355657271 0.06978784727 + 2.20357281277 0.06795168690 + 2.21358905283 0.06615127208 + 2.22360529289 0.06438602473 + 2.23362153294 0.06265537779 + 2.24363777300 0.06095877499 + 2.25365401306 0.05929567054 + 2.26367025312 0.05766552900 + 2.27368649318 0.05606782503 + 2.28370273323 0.05450204314 + 2.29371897329 0.05296767757 + 2.30373521335 0.05146423198 + 2.31375145341 0.04999121936 + 2.32376769347 0.04854816175 + 2.33378393352 0.04713459010 + 2.34380017358 0.04575004408 + 2.35381641364 0.04439407188 + 2.36383265370 0.04306623005 + 2.37384889376 0.04176608334 + 2.38386513381 0.04049320450 + 2.39388137387 0.03924717414 + 2.40389761393 0.03802758056 + 2.41391385399 0.03683401959 + 2.42393009405 0.03566609447 + 2.43394633411 0.03452341563 + 2.44396257416 0.03340560062 + 2.45397881422 0.03231227391 + 2.46399505428 0.03124306679 + 2.47401129434 0.03019761720 + 2.48402753440 0.02917556963 + 2.49404377445 0.02817657495 + 2.50406001451 0.02720029032 + 2.51407625457 0.02624637904 + 2.52409249463 0.02531451043 + 2.53410873469 0.02440435972 + 2.54412497474 0.02351560793 + 2.55414121480 0.02264794175 + 2.56415745486 0.02180105344 + 2.57417369492 0.02097464071 + 2.58418993498 0.02016840661 + 2.59420617503 0.01938205943 + 2.60422241509 0.01861531260 + 2.61423865515 0.01786788459 + 2.62425489521 0.01713949882 + 2.63427113527 0.01642988353 + 2.64428737532 0.01573877172 + 2.65430361538 0.01506590106 + 2.66431985544 0.01441101378 + 2.67433609550 0.01377385658 + 2.68435233556 0.01315418057 + 2.69436857561 0.01255174116 + 2.70438481567 0.01196629800 + 2.71440105573 0.01139761486 + 2.72441729579 0.01084545961 + 2.73443353585 0.01030960408 + 2.74444977590 0.00978982405 + 2.75446601596 0.00928589911 + 2.76448225602 0.00879761263 + 2.77449849608 0.00832475167 + 2.78451473614 0.00786710694 + 2.79453097619 0.00742447269 + 2.80454721625 0.00699664665 + 2.81456345631 0.00658343002 + 2.82457969637 0.00618462732 + 2.83459593643 0.00580004639 + 2.84461217648 0.00542949833 + 2.85462841654 0.00507279737 + 2.86464465660 0.00472976092 + 2.87466089666 0.00440020940 + 2.88467713672 0.00408396628 + 2.89469337678 0.00378085795 + 2.90470961683 0.00349071371 + 2.91472585689 0.00321336572 + 2.92474209695 0.00294864890 + 2.93475833701 0.00269640094 + 2.94477457707 0.00245646221 + 2.95479081712 0.00222867572 + 2.96480705718 0.00201288708 + 2.97482329724 0.00180894445 + 2.98483953730 0.00161669848 + 2.99485577736 0.00143600230 + 3.00487201741 0.00126671142 + 3.01488825747 0.00110868375 + 3.02490449753 0.00096177951 + 3.03492073759 0.00082586120 + 3.04493697765 0.00070079358 + 3.05495321770 0.00058644360 + 3.06496945776 0.00048268040 + 3.07498569782 0.00038937520 + 3.08500193788 0.00030640135 + 3.09501817794 0.00023363424 + 3.10503441799 0.00017095126 + 3.11505065805 0.00011823181 + 3.12506689811 0.00007535722 + 3.13508313817 0.00004221043 + 3.14509937823 0.00001867675 + 3.15511561828 0.00000464352 + 3.16513185834 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input new file mode 100644 index 000000000..14ce6374c --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input @@ -0,0 +1,40 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.2 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_out.ref new file mode 100644 index 000000000..abfdcd213 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_out.ref @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/13 at 11:02 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671156 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671156 Ha + |* DFT total energy = -13.014081856667078 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 0.0000000000 0.0000000000 0.1030405190 + force: 3 0.1598274352 -0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2041.578 MB + + Total run time was: 215.211 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 0 1 2 0 0.000000 #orbital l, n, z, is_polarized, population + 314 0.0100170843787149 3.1353474105377774 + 0.00000000000 2.38066178276 + 0.01001708438 2.38028386095 + 0.02003416876 2.37915055442 + 0.03005125314 2.37726415738 + 0.04006833751 2.37462840057 + 0.05008542189 2.37124845350 + 0.06010250627 2.36713090035 + 0.07011959065 2.36228369805 + 0.08013667503 2.35671612469 + 0.09015375941 2.35043871992 + 0.10017084379 2.34346321821 + 0.11018792817 2.33580247585 + 0.12020501254 2.32747039277 + 0.13022209692 2.31848182990 + 0.14023918130 2.30885252337 + 0.15025626568 2.29859899641 + 0.16027335006 2.28773847006 + 0.17029043444 2.27628877374 + 0.18030751882 2.26426825665 + 0.19032460320 2.25169570100 + 0.20034168757 2.23859023805 + 0.21035877195 2.22497126767 + 0.22037585633 2.21085838229 + 0.23039294071 2.19627129597 + 0.24041002509 2.18122977902 + 0.25042710947 2.16575359864 + 0.26044419385 2.14986246621 + 0.27046127823 2.13357599103 + 0.28047836260 2.11691364097 + 0.29049544698 2.09989470987 + 0.30051253136 2.08253829151 + 0.31052961574 2.06486326016 + 0.32054670012 2.04688825704 + 0.33056378450 2.02863168253 + 0.34058086888 2.01011169327 + 0.35059795326 1.99134620407 + 0.36061503763 1.97235289339 + 0.37063212201 1.95314921195 + 0.38064920639 1.93375239375 + 0.39066629077 1.91417946857 + 0.40068337515 1.89444727530 + 0.41070045953 1.87457247515 + 0.42071754391 1.85457156419 + 0.43073462828 1.83446088435 + 0.44075171266 1.81425663215 + 0.45076879704 1.79397486484 + 0.46078588142 1.77363150305 + 0.47080296580 1.75324232979 + 0.48082005018 1.73282298522 + 0.49083713456 1.71238895723 + 0.50085421894 1.69195556722 + 0.51087130331 1.67153795148 + 0.52088838769 1.65115103801 + 0.53090547207 1.63080951896 + 0.54092255645 1.61052781887 + 0.55093964083 1.59032005947 + 0.56095672521 1.57020002070 + 0.57097380959 1.55018109967 + 0.58099089397 1.53027626673 + 0.59100797834 1.51049802077 + 0.60102506272 1.49085834334 + 0.61104214710 1.47136865298 + 0.62105923148 1.45203976041 + 0.63107631586 1.43288182507 + 0.64109340024 1.41390431447 + 0.65111048462 1.39511596629 + 0.66112756900 1.37652475466 + 0.67114465337 1.35813786083 + 0.68116173775 1.33996164913 + 0.69117882213 1.32200164870 + 0.70119590651 1.30426254136 + 0.71121299089 1.28674815619 + 0.72123007527 1.26946147088 + 0.73124715965 1.25240462026 + 0.74126424402 1.23557891185 + 0.75128132840 1.21898484855 + 0.76129841278 1.20262215826 + 0.77131549716 1.18648983013 + 0.78133258154 1.17058615716 + 0.79134966592 1.15490878463 + 0.80136675030 1.13945476378 + 0.81138383468 1.12422061019 + 0.82140091905 1.10920236604 + 0.83141800343 1.09439566555 + 0.84143508781 1.07979580275 + 0.85145217219 1.06539780065 + 0.86146925657 1.05119648106 + 0.87148634095 1.03718653400 + 0.88150342533 1.02336258592 + 0.89152050971 1.00971926583 + 0.90153759408 0.99625126841 + 0.91155467846 0.98295341342 + 0.92157176284 0.96982070060 + 0.93158884722 0.95684835939 + 0.94160593160 0.94403189287 + 0.95162301598 0.93136711545 + 0.96164010036 0.91885018384 + 0.97165718474 0.90647762103 + 0.98167426911 0.89424633309 + 0.99169135349 0.88215361840 + 1.00170843787 0.87019716987 + 1.01172552225 0.85837507412 + 1.02174260663 0.84668575309 + 1.03175969101 0.83512778448 + 1.04177677539 0.82369976465 + 1.05179385977 0.81240030412 + 1.06181094414 0.80122803130 + 1.07182802852 0.79018159050 + 1.08184511290 0.77925964157 + 1.09186219728 0.76846086002 + 1.10187928166 0.75778393676 + 1.11189636604 0.74722757801 + 1.12191345042 0.73679050512 + 1.13193053479 0.72647145439 + 1.14194761917 0.71626917695 + 1.15196470355 0.70618243860 + 1.16198178793 0.69621001960 + 1.17199887231 0.68635071460 + 1.18201595669 0.67660333238 + 1.19203304107 0.66696669579 + 1.20205012545 0.65743964153 + 1.21206720982 0.64802102003 + 1.22208429420 0.63870969529 + 1.23210137858 0.62950454470 + 1.24211846296 0.62040445892 + 1.25213554734 0.61140834170 + 1.26215263172 0.60251510975 + 1.27216971610 0.59372369259 + 1.28218680048 0.58503303239 + 1.29220388485 0.57644208380 + 1.30222096923 0.56794981387 + 1.31223805361 0.55955520181 + 1.32225513799 0.55125723893 + 1.33227222237 0.54305492844 + 1.34228930675 0.53494728533 + 1.35230639113 0.52693333623 + 1.36232347551 0.51901211924 + 1.37234055988 0.51118268384 + 1.38235764426 0.50344409070 + 1.39237472864 0.49579541157 + 1.40239181302 0.48823572915 + 1.41240889740 0.48076413693 + 1.42242598178 0.47337973908 + 1.43244306616 0.46608165028 + 1.44246015053 0.45886899565 + 1.45247723491 0.45174091056 + 1.46249431929 0.44469654054 + 1.47251140367 0.43773504112 + 1.48252848805 0.43085557775 + 1.49254557243 0.42405732563 + 1.50256265681 0.41733946959 + 1.51257974119 0.41070120400 + 1.52259682556 0.40414173262 + 1.53261390994 0.39766026850 + 1.54263099432 0.39125603384 + 1.55264807870 0.38492825989 + 1.56266516308 0.37867618683 + 1.57268224746 0.37249906365 + 1.58269933184 0.36639614805 + 1.59271641622 0.36036670630 + 1.60273350059 0.35441001317 + 1.61275058497 0.34852535179 + 1.62276766935 0.34271201356 + 1.63278475373 0.33696929802 + 1.64280183811 0.33129651279 + 1.65281892249 0.32569297339 + 1.66283600687 0.32015800322 + 1.67285309125 0.31469093343 + 1.68287017562 0.30929110278 + 1.69288726000 0.30395785760 + 1.70290434438 0.29869055166 + 1.71292142876 0.29348854607 + 1.72293851314 0.28835120922 + 1.73295559752 0.28327791663 + 1.74297268190 0.27826805092 + 1.75298976628 0.27332100168 + 1.76300685065 0.26843616537 + 1.77302393503 0.26361294528 + 1.78304101941 0.25885075140 + 1.79305810379 0.25414900033 + 1.80307518817 0.24950711524 + 1.81309227255 0.24492452575 + 1.82310935693 0.24040066785 + 1.83312644130 0.23593498381 + 1.84314352568 0.23152692214 + 1.85316061006 0.22717593747 + 1.86317769444 0.22288149049 + 1.87319477882 0.21864304787 + 1.88321186320 0.21446008216 + 1.89322894758 0.21033207179 + 1.90324603196 0.20625850089 + 1.91326311633 0.20223885930 + 1.92328020071 0.19827264248 + 1.93329728509 0.19435935141 + 1.94331436947 0.19049849255 + 1.95333145385 0.18668957775 + 1.96334853823 0.18293212423 + 1.97336562261 0.17922565443 + 1.98338270699 0.17556969603 + 1.99339979136 0.17196378184 + 2.00341687574 0.16840744974 + 2.01343396012 0.16490024263 + 2.02345104450 0.16144170835 + 2.03346812888 0.15803139965 + 2.04348521326 0.15466887408 + 2.05350229764 0.15135369401 + 2.06351938202 0.14808542647 + 2.07353646639 0.14486364320 + 2.08355355077 0.14168792049 + 2.09357063515 0.13855783922 + 2.10358771953 0.13547298474 + 2.11360480391 0.13243294683 + 2.12362188829 0.12943731967 + 2.13363897267 0.12648570177 + 2.14365605704 0.12357769593 + 2.15367314142 0.12071290915 + 2.16369022580 0.11789095264 + 2.17370731018 0.11511144173 + 2.18372439456 0.11237399584 + 2.19374147894 0.10967823843 + 2.20375856332 0.10702379693 + 2.21377564770 0.10441030274 + 2.22379273207 0.10183739112 + 2.23380981645 0.09930470123 + 2.24382690083 0.09681187600 + 2.25384398521 0.09435856215 + 2.26386106959 0.09194441010 + 2.27387815397 0.08956907396 + 2.28389523835 0.08723221150 + 2.29391232273 0.08493348404 + 2.30392940710 0.08267255651 + 2.31394649148 0.08044909731 + 2.32396357586 0.07826277835 + 2.33398066024 0.07611327495 + 2.34399774462 0.07400026587 + 2.35401482900 0.07192343320 + 2.36403191338 0.06988246236 + 2.37404899776 0.06787704207 + 2.38406608213 0.06590686430 + 2.39408316651 0.06397162423 + 2.40410025089 0.06207102023 + 2.41411733527 0.06020475381 + 2.42413441965 0.05837252959 + 2.43415150403 0.05657405529 + 2.44416858841 0.05480904166 + 2.45418567279 0.05307720246 + 2.46420275716 0.05137825444 + 2.47421984154 0.04971191729 + 2.48423692592 0.04807791362 + 2.49425401030 0.04647596893 + 2.50427109468 0.04490581158 + 2.51428817906 0.04336717273 + 2.52430526344 0.04185978636 + 2.53432234781 0.04038338921 + 2.54433943219 0.03893772074 + 2.55435651657 0.03752252314 + 2.56437360095 0.03613754125 + 2.57439068533 0.03478252260 + 2.58440776971 0.03345721729 + 2.59442485409 0.03216137805 + 2.60444193847 0.03089476018 + 2.61445902284 0.02965712149 + 2.62447610722 0.02844822234 + 2.63449319160 0.02726782555 + 2.64451027598 0.02611569640 + 2.65452736036 0.02499160264 + 2.66454444474 0.02389531438 + 2.67456152912 0.02282660415 + 2.68457861350 0.02178524684 + 2.69459569787 0.02077101965 + 2.70461278225 0.01978370212 + 2.71462986663 0.01882307606 + 2.72464695101 0.01788892555 + 2.73466403539 0.01698103691 + 2.74468111977 0.01609919867 + 2.75469820415 0.01524320155 + 2.76471528853 0.01441283847 + 2.77473237290 0.01360790447 + 2.78474945728 0.01282819673 + 2.79476654166 0.01207351452 + 2.80478362604 0.01134365920 + 2.81480071042 0.01063843420 + 2.82481779480 0.00995764499 + 2.83483487918 0.00930109903 + 2.84485196356 0.00866860582 + 2.85486904793 0.00805997681 + 2.86488613231 0.00747502540 + 2.87490321669 0.00691356695 + 2.88492030107 0.00637541872 + 2.89493738545 0.00586039988 + 2.90495446983 0.00536833145 + 2.91497155421 0.00489903634 + 2.92498863858 0.00445233928 + 2.93500572296 0.00402806681 + 2.94502280734 0.00362604729 + 2.95503989172 0.00324611086 + 2.96505697610 0.00288808940 + 2.97507406048 0.00255181656 + 2.98509114486 0.00223712771 + 2.99510822924 0.00194385991 + 3.00512531361 0.00167185194 + 3.01514239799 0.00142094422 + 3.02515948237 0.00119097886 + 3.03517656675 0.00098179959 + 3.04519365113 0.00079325175 + 3.05521073551 0.00062518231 + 3.06522781989 0.00047743980 + 3.07524490427 0.00034987435 + 3.08526198864 0.00024233762 + 3.09527907302 0.00015468283 + 3.10529615740 0.00008676457 + 3.11531324178 0.00003843916 + 3.12533032616 0.00000956450 + 3.13534741054 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 0 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 0.24219236097 + 0.01001624006 0.24253943247 + 0.02003248012 0.24357992712 + 0.03004872017 0.24531168886 + 0.04006496023 0.24773113109 + 0.05008120029 0.25083324710 + 0.06009744035 0.25461162454 + 0.07011368041 0.25905846400 + 0.08012992046 0.26416460142 + 0.09014616052 0.26991953448 + 0.10016240058 0.27631145273 + 0.11017864064 0.28332727126 + 0.12019488070 0.29095266804 + 0.13021112075 0.29917212448 + 0.14022736081 0.30796896923 + 0.15024360087 0.31732542506 + 0.16025984093 0.32722265843 + 0.17027608099 0.33764083187 + 0.18029232104 0.34855915870 + 0.19030856110 0.35995595998 + 0.20032480116 0.37180872357 + 0.21034104122 0.38409416486 + 0.22035728128 0.39678828918 + 0.23037352134 0.40986645549 + 0.24038976139 0.42330344119 + 0.25040600145 0.43707350787 + 0.26042224151 0.45115046762 + 0.27043848157 0.46550774988 + 0.28045472163 0.48011846838 + 0.29047096168 0.49495548815 + 0.30048720174 0.50999149222 + 0.31050344180 0.52519904794 + 0.32051968186 0.54055067256 + 0.33053592192 0.55601889804 + 0.34055216197 0.57157633475 + 0.35056840203 0.58719573397 + 0.36058464209 0.60285004895 + 0.37060088215 0.61851249446 + 0.38061712221 0.63415660457 + 0.39063336226 0.64975628855 + 0.40064960232 0.66528588483 + 0.41066584238 0.68072021273 + 0.42068208244 0.69603462206 + 0.43069832250 0.71120504028 + 0.44071456255 0.72620801730 + 0.45073080261 0.74102076772 + 0.46074704267 0.75562121049 + 0.47076328273 0.76998800597 + 0.48077952279 0.78410059022 + 0.49079576284 0.79793920663 + 0.50081200290 0.81148493476 + 0.51082824296 0.82471971644 + 0.52084448302 0.83762637896 + 0.53086072308 0.85018865572 + 0.54087696313 0.86239120380 + 0.55089320319 0.87421961900 + 0.56090944325 0.88566044804 + 0.57092568331 0.89670119809 + 0.58094192337 0.90733034358 + 0.59095816342 0.91753733042 + 0.60097440348 0.92731257771 + 0.61099064354 0.93664747679 + 0.62100688360 0.94553438796 + 0.63102312366 0.95396663477 + 0.64103936371 0.96193849596 + 0.65105560377 0.96944519524 + 0.66107184383 0.97648288878 + 0.67108808389 0.98304865075 + 0.68110432395 0.98914045684 + 0.69112056401 0.99475716575 + 0.70113680406 0.99989849904 + 0.71115304412 1.00456501916 + 0.72116928418 1.00875810589 + 0.73118552424 1.01247993119 + 0.74120176430 1.01573343278 + 0.75121800435 1.01852228621 + 0.76123424441 1.02085087579 + 0.77125048447 1.02272426451 + 0.78126672453 1.02414816273 + 0.79128296459 1.02512889619 + 0.80129920464 1.02567337303 + 0.81131544470 1.02578905029 + 0.82133168476 1.02548389972 + 0.83134792482 1.02476637317 + 0.84136416488 1.02364536755 + 0.85138040493 1.02213018970 + 0.86139664499 1.02023052087 + 0.87141288505 1.01795638142 + 0.88142912511 1.01531809535 + 0.89144536517 1.01232625525 + 0.90146160522 1.00899168732 + 0.91147784528 1.00532541684 + 0.92149408534 1.00133863424 + 0.93151032540 0.99704266160 + 0.94152656546 0.99244891987 + 0.95154280551 0.98756889694 + 0.96155904557 0.98241411654 + 0.97157528563 0.97699610800 + 0.98159152569 0.97132637725 + 0.99160776575 0.96541637877 + 1.00162400580 0.95927748878 + 1.01164024586 0.95292097975 + 1.02165648592 0.94635799621 + 1.03167272598 0.93959953198 + 1.04168896604 0.93265640878 + 1.05170520609 0.92553925649 + 1.06172144615 0.91825849477 + 1.07173768621 0.91082431646 + 1.08175392627 0.90324667243 + 1.09177016633 0.89553525824 + 1.10178640638 0.88769950229 + 1.11180264644 0.87974855577 + 1.12181888650 0.87169128425 + 1.13183512656 0.86353626094 + 1.14185136662 0.85529176157 + 1.15186760668 0.84696576106 + 1.16188384673 0.83856593164 + 1.17190008679 0.83009964268 + 1.18191632685 0.82157396209 + 1.19193256691 0.81299565911 + 1.20194880697 0.80437120869 + 1.21196504702 0.79570679718 + 1.22198128708 0.78700833521 + 1.23199752714 0.77828147195 + 1.24201376720 0.76953161021 + 1.25203000726 0.76076391329 + 1.26204624731 0.75198331432 + 1.27206248737 0.74319452492 + 1.28207872743 0.73440204351 + 1.29209496749 0.72561016335 + 1.30211120755 0.71682298025 + 1.31212744760 0.70804440005 + 1.32214368766 0.69927814577 + 1.33215992772 0.69052776460 + 1.34217616778 0.68179663455 + 1.35219240784 0.67308797092 + 1.36220864789 0.66440483249 + 1.37222488795 0.65575012756 + 1.38224112801 0.64712661970 + 1.39225736807 0.63853693332 + 1.40227360813 0.62998355908 + 1.41228984818 0.62146885900 + 1.42230608824 0.61299507153 + 1.43232232830 0.60456431635 + 1.44233856836 0.59617859896 + 1.45235480842 0.58783981521 + 1.46237104847 0.57954975554 + 1.47238728853 0.57131010923 + 1.48240352859 0.56312246833 + 1.49241976865 0.55498833156 + 1.50243600871 0.54690910798 + 1.51245224876 0.53888612063 + 1.52246848882 0.53092060994 + 1.53248472888 0.52301373706 + 1.54250096894 0.51516658710 + 1.55251720900 0.50738017216 + 1.56253344906 0.49965543435 + 1.57254968911 0.49199324863 + 1.58256592917 0.48439442557 + 1.59258216923 0.47685971401 + 1.60259840929 0.46938980362 + 1.61261464935 0.46198532736 + 1.62263088940 0.45464686386 + 1.63264712946 0.44737493969 + 1.64266336952 0.44017003158 + 1.65267960958 0.43303256851 + 1.66269584964 0.42596293379 + 1.67271208969 0.41896146696 + 1.68272832975 0.41202846575 + 1.69274456981 0.40516418785 + 1.70276080987 0.39836885267 + 1.71277704993 0.39164264305 + 1.72279328998 0.38498570683 + 1.73280953004 0.37839815847 + 1.74282577010 0.37188008051 + 1.75284201016 0.36543152501 + 1.76285825022 0.35905251498 + 1.77287449027 0.35274304568 + 1.78289073033 0.34650308590 + 1.79290697039 0.34033257924 + 1.80292321045 0.33423144527 + 1.81293945051 0.32819958065 + 1.82295569056 0.32223686027 + 1.83297193062 0.31634313832 + 1.84298817068 0.31051824924 + 1.85300441074 0.30476200875 + 1.86302065080 0.29907421480 + 1.87303689085 0.29345464842 + 1.88305313091 0.28790307464 + 1.89306937097 0.28241924329 + 1.90308561103 0.27700288982 + 1.91310185109 0.27165373607 + 1.92311809114 0.26637149100 + 1.93313433120 0.26115585140 + 1.94315057126 0.25600650258 + 1.95316681132 0.25092311904 + 1.96318305138 0.24590536505 + 1.97319929143 0.24095289533 + 1.98321553149 0.23606535556 + 1.99323177155 0.23124238296 + 2.00324801161 0.22648360685 + 2.01326425167 0.22178864913 + 2.02328049173 0.21715712480 + 2.03329673178 0.21258864239 + 2.04331297184 0.20808280447 + 2.05332921190 0.20363920804 + 2.06334545196 0.19925744495 + 2.07336169202 0.19493710234 + 2.08337793207 0.19067776297 + 2.09339417213 0.18647900561 + 2.10341041219 0.18234040542 + 2.11342665225 0.17826153421 + 2.12344289231 0.17424196086 + 2.13345913236 0.17028125155 + 2.14347537242 0.16637897010 + 2.15349161248 0.16253467823 + 2.16350785254 0.15874793585 + 2.17352409260 0.15501830130 + 2.18354033265 0.15134533161 + 2.19355657271 0.14772858273 + 2.20357281277 0.14416760978 + 2.21358905283 0.14066196722 + 2.22360529289 0.13721120910 + 2.23362153294 0.13381488924 + 2.24363777300 0.13047256142 + 2.25365401306 0.12718377956 + 2.26367025312 0.12394809789 + 2.27368649318 0.12076507112 + 2.28370273323 0.11763425459 + 2.29371897329 0.11455520443 + 2.30373521335 0.11152747768 + 2.31375145341 0.10855063243 + 2.32376769347 0.10562422800 + 2.33378393352 0.10274782497 + 2.34380017358 0.09992098536 + 2.35381641364 0.09714327274 + 2.36383265370 0.09441425231 + 2.37384889376 0.09173349101 + 2.38386513381 0.08910055760 + 2.39388137387 0.08651502279 + 2.40389761393 0.08397645928 + 2.41391385399 0.08148444185 + 2.42393009405 0.07903854748 + 2.43394633411 0.07663835533 + 2.44396257416 0.07428344691 + 2.45397881422 0.07197340607 + 2.46399505428 0.06970781909 + 2.47401129434 0.06748627473 + 2.48402753440 0.06530836429 + 2.49404377445 0.06317368164 + 2.50406001451 0.06108182330 + 2.51407625457 0.05903238845 + 2.52409249463 0.05702497897 + 2.53410873469 0.05505919950 + 2.54412497474 0.05313465749 + 2.55414121480 0.05125096316 + 2.56415745486 0.04940772960 + 2.57417369492 0.04760457279 + 2.58418993498 0.04584111157 + 2.59420617503 0.04411696773 + 2.60422241509 0.04243176600 + 2.61423865515 0.04078513404 + 2.62425489521 0.03917670253 + 2.63427113527 0.03760610511 + 2.64428737532 0.03607297844 + 2.65430361538 0.03457696218 + 2.66431985544 0.03311769903 + 2.67433609550 0.03169483472 + 2.68435233556 0.03030801801 + 2.69436857561 0.02895690072 + 2.70438481567 0.02764113771 + 2.71440105573 0.02636038689 + 2.72441729579 0.02511430923 + 2.73443353585 0.02390256874 + 2.74444977590 0.02272483249 + 2.75446601596 0.02158077060 + 2.76448225602 0.02047005623 + 2.77449849608 0.01939236557 + 2.78451473614 0.01834737788 + 2.79453097619 0.01733477542 + 2.80454721625 0.01635424347 + 2.81456345631 0.01540547034 + 2.82457969637 0.01448814734 + 2.83459593643 0.01360196878 + 2.84461217648 0.01274663194 + 2.85462841654 0.01192183709 + 2.86464465660 0.01112728747 + 2.87466089666 0.01036268923 + 2.88467713672 0.00962775151 + 2.89469337678 0.00892218635 + 2.90470961683 0.00824570869 + 2.91472585689 0.00759803638 + 2.92474209695 0.00697889015 + 2.93475833701 0.00638799360 + 2.94477457707 0.00582507316 + 2.95479081712 0.00528985811 + 2.96480705718 0.00478208055 + 2.97482329724 0.00430147536 + 2.98483953730 0.00384778022 + 2.99485577736 0.00342073557 + 3.00487201741 0.00302008459 + 3.01488825747 0.00264557321 + 3.02490449753 0.00229695003 + 3.03492073759 0.00197396637 + 3.04493697765 0.00167637623 + 3.05495321770 0.00140393623 + 3.06496945776 0.00115640564 + 3.07498569782 0.00093354636 + 3.08500193788 0.00073512286 + 3.09501817794 0.00056090218 + 3.10503441799 0.00041065394 + 3.11505065805 0.00028415027 + 3.12506689811 0.00018116581 + 3.13508313817 0.00010147756 + 3.14509937823 0.00004486523 + 3.15511561828 0.00001111112 + 3.16513185834 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 3.96787415523 + 0.01001624006 3.96710168985 + 0.02003248012 3.96478524047 + 0.03004872017 3.96092766210 + 0.04006496023 3.95553371210 + 0.05008120029 3.94861004995 + 0.06009744035 3.94016523647 + 0.07011368041 3.93020973240 + 0.08012992046 3.91875589590 + 0.09014616052 3.90581797888 + 0.10016240058 3.89141212164 + 0.11017864064 3.87555634545 + 0.12019488070 3.85827054262 + 0.13021112075 3.83957646355 + 0.14022736081 3.81949770037 + 0.15024360087 3.79805966660 + 0.16025984093 3.77528957243 + 0.17027608099 3.75121639514 + 0.18029232104 3.72587084424 + 0.19030856110 3.69928532102 + 0.20032480116 3.67149387204 + 0.21034104122 3.64253213649 + 0.22035728128 3.61243728703 + 0.23037352134 3.58124796407 + 0.24038976139 3.54900420344 + 0.25040600145 3.51574735739 + 0.26042224151 3.48152000916 + 0.27043848157 3.44636588110 + 0.28045472163 3.41032973691 + 0.29047096168 3.37345727798 + 0.30048720174 3.33579503461 + 0.31050344180 3.29739025243 + 0.32051968186 3.25829077459 + 0.33053592192 3.21854492050 + 0.34055216197 3.17820136162 + 0.35056840203 3.13730899529 + 0.36058464209 3.09591681712 + 0.37060088215 3.05407379300 + 0.38061712221 3.01182873134 + 0.39063336226 2.96923015661 + 0.40064960232 2.92632618480 + 0.41066584238 2.88316440175 + 0.42068208244 2.83979174514 + 0.43069832250 2.79625439084 + 0.44071456255 2.75259764439 + 0.45073080261 2.70886583829 + 0.46074704267 2.66510223568 + 0.47076328273 2.62134894084 + 0.48077952279 2.57764681726 + 0.49079576284 2.53403541330 + 0.50081200290 2.49055289600 + 0.51082824296 2.44723599318 + 0.52084448302 2.40411994382 + 0.53086072308 2.36123845705 + 0.54087696313 2.31862367940 + 0.55089320319 2.27630617030 + 0.56090944325 2.23431488578 + 0.57092568331 2.19267716972 + 0.58094192337 2.15141875268 + 0.59095816342 2.11056375767 + 0.60097440348 2.07013471246 + 0.61099064354 2.03015256791 + 0.62100688360 1.99063672184 + 0.63102312366 1.95160504768 + 0.64103936371 1.91307392761 + 0.65105560377 1.87505828925 + 0.66107184383 1.83757164553 + 0.67108808389 1.80062613713 + 0.68110432395 1.76423257681 + 0.69112056401 1.72840049507 + 0.70113680406 1.69313818686 + 0.71115304412 1.65845275858 + 0.72116928418 1.62435017499 + 0.73118552424 1.59083530588 + 0.74120176430 1.55791197181 + 0.75121800435 1.52558298896 + 0.76123424441 1.49385021259 + 0.77125048447 1.46271457920 + 0.78126672453 1.43217614712 + 0.79128296459 1.40223413549 + 0.80129920464 1.37288696161 + 0.81131544470 1.34413227688 + 0.82133168476 1.31596700109 + 0.83134792482 1.28838735549 + 0.84136416488 1.26138889463 + 0.85138040493 1.23496653716 + 0.86139664499 1.20911459587 + 0.87141288505 1.18382680714 + 0.88142912511 1.15909635994 + 0.89144536517 1.13491592485 + 0.90146160522 1.11127768295 + 0.91147784528 1.08817335514 + 0.92149408534 1.06559423189 + 0.93151032540 1.04353120360 + 0.94152656546 1.02197479171 + 0.95154280551 1.00091518073 + 0.96155904557 0.98034225123 + 0.97157528563 0.96024561368 + 0.98159152569 0.94061464345 + 0.99160776575 0.92143851662 + 1.00162400580 0.90270624662 + 1.01164024586 0.88440672165 + 1.02165648592 0.86652874269 + 1.03167272598 0.84906106180 + 1.04168896604 0.83199242063 + 1.05170520609 0.81531158881 + 1.06172144615 0.79900740200 + 1.07173768621 0.78306879926 + 1.08175392627 0.76748485942 + 1.09177016633 0.75224483631 + 1.10178640638 0.73733819226 + 1.11180264644 0.72275462985 + 1.12181888650 0.70848412137 + 1.13183512656 0.69451693592 + 1.14185136662 0.68084366379 + 1.15186760668 0.66745523778 + 1.16188384673 0.65434295158 + 1.17190008679 0.64149847461 + 1.18191632685 0.62891386358 + 1.19193256691 0.61658157040 + 1.20194880697 0.60449444658 + 1.21196504702 0.59264574394 + 1.22198128708 0.58102911181 + 1.23199752714 0.56963859075 + 1.24201376720 0.55846860257 + 1.25203000726 0.54751393781 + 1.26204624731 0.53676974165 + 1.27206248737 0.52623148853 + 1.28207872743 0.51589486811 + 1.29209496749 0.50575571306 + 1.30211120755 0.49580993235 + 1.31212744760 0.48605353649 + 1.32214368766 0.47648262928 + 1.33215992772 0.46709340523 + 1.34217616778 0.45788214675 + 1.35219240784 0.44884522208 + 1.36220864789 0.43997908299 + 1.37222488795 0.43128026264 + 1.38224112801 0.42274537345 + 1.39225736807 0.41437110508 + 1.40227360813 0.40615422242 + 1.41228984818 0.39809156371 + 1.42230608824 0.39018003865 + 1.43232232830 0.38241662664 + 1.44233856836 0.37479837498 + 1.45235480842 0.36732239719 + 1.46237104847 0.35998587141 + 1.47238728853 0.35278603872 + 1.48240352859 0.34572020166 + 1.49241976865 0.33878572269 + 1.50243600871 0.33198002269 + 1.51245224876 0.32530057961 + 1.52246848882 0.31874492700 + 1.53248472888 0.31231065274 + 1.54250096894 0.30599539766 + 1.55251720900 0.29979685430 + 1.56253344906 0.29371276568 + 1.57254968911 0.28774092404 + 1.58256592917 0.28187916973 + 1.59258216923 0.27612539001 + 1.60259840929 0.27047751795 + 1.61261464935 0.26493353136 + 1.62263088940 0.25949145173 + 1.63264712946 0.25414934317 + 1.64266336952 0.24890531142 + 1.65267960958 0.24375750290 + 1.66269584964 0.23870410373 + 1.67271208969 0.23374333877 + 1.68272832975 0.22887347080 + 1.69274456981 0.22409279956 + 1.70276080987 0.21939966090 + 1.71277704993 0.21479242599 + 1.72279328998 0.21026950045 + 1.73280953004 0.20582932358 + 1.74282577010 0.20147036756 + 1.75284201016 0.19719113673 + 1.76285825022 0.19299016680 + 1.77287449027 0.18886602418 + 1.78289073033 0.18481730525 + 1.79290697039 0.18084263566 + 1.80292321045 0.17694066969 + 1.81293945051 0.17311008960 + 1.82295569056 0.16934960494 + 1.83297193062 0.16565795202 + 1.84298817068 0.16203389320 + 1.85300441074 0.15847621638 + 1.86302065080 0.15498373438 + 1.87303689085 0.15155528442 + 1.88305313091 0.14818972750 + 1.89306937097 0.14488594793 + 1.90308561103 0.14164285278 + 1.91310185109 0.13845937136 + 1.92311809114 0.13533445475 + 1.93313433120 0.13226707529 + 1.94315057126 0.12925622611 + 1.95316681132 0.12630092068 + 1.96318305138 0.12340019234 + 1.97319929143 0.12055309386 + 1.98321553149 0.11775869703 + 1.99323177155 0.11501609222 + 2.00324801161 0.11232438796 + 2.01326425167 0.10968271059 + 2.02328049173 0.10709020380 + 2.03329673178 0.10454602829 + 2.04331297184 0.10204936139 + 2.05332921190 0.09959939670 + 2.06334545196 0.09719534371 + 2.07336169202 0.09483642750 + 2.08337793207 0.09252188835 + 2.09339417213 0.09025098143 + 2.10341041219 0.08802297650 + 2.11342665225 0.08583715755 + 2.12344289231 0.08369282253 + 2.13345913236 0.08158928302 + 2.14347537242 0.07952586397 + 2.15349161248 0.07750190338 + 2.16350785254 0.07551675203 + 2.17352409260 0.07356977320 + 2.18354033265 0.07166034244 + 2.19355657271 0.06978784727 + 2.20357281277 0.06795168690 + 2.21358905283 0.06615127208 + 2.22360529289 0.06438602473 + 2.23362153294 0.06265537779 + 2.24363777300 0.06095877499 + 2.25365401306 0.05929567054 + 2.26367025312 0.05766552900 + 2.27368649318 0.05606782503 + 2.28370273323 0.05450204314 + 2.29371897329 0.05296767757 + 2.30373521335 0.05146423198 + 2.31375145341 0.04999121936 + 2.32376769347 0.04854816175 + 2.33378393352 0.04713459010 + 2.34380017358 0.04575004408 + 2.35381641364 0.04439407188 + 2.36383265370 0.04306623005 + 2.37384889376 0.04176608334 + 2.38386513381 0.04049320450 + 2.39388137387 0.03924717414 + 2.40389761393 0.03802758056 + 2.41391385399 0.03683401959 + 2.42393009405 0.03566609447 + 2.43394633411 0.03452341563 + 2.44396257416 0.03340560062 + 2.45397881422 0.03231227391 + 2.46399505428 0.03124306679 + 2.47401129434 0.03019761720 + 2.48402753440 0.02917556963 + 2.49404377445 0.02817657495 + 2.50406001451 0.02720029032 + 2.51407625457 0.02624637904 + 2.52409249463 0.02531451043 + 2.53410873469 0.02440435972 + 2.54412497474 0.02351560793 + 2.55414121480 0.02264794175 + 2.56415745486 0.02180105344 + 2.57417369492 0.02097464071 + 2.58418993498 0.02016840661 + 2.59420617503 0.01938205943 + 2.60422241509 0.01861531260 + 2.61423865515 0.01786788459 + 2.62425489521 0.01713949882 + 2.63427113527 0.01642988353 + 2.64428737532 0.01573877172 + 2.65430361538 0.01506590106 + 2.66431985544 0.01441101378 + 2.67433609550 0.01377385658 + 2.68435233556 0.01315418057 + 2.69436857561 0.01255174116 + 2.70438481567 0.01196629800 + 2.71440105573 0.01139761486 + 2.72441729579 0.01084545961 + 2.73443353585 0.01030960408 + 2.74444977590 0.00978982405 + 2.75446601596 0.00928589911 + 2.76448225602 0.00879761263 + 2.77449849608 0.00832475167 + 2.78451473614 0.00786710694 + 2.79453097619 0.00742447269 + 2.80454721625 0.00699664665 + 2.81456345631 0.00658343002 + 2.82457969637 0.00618462732 + 2.83459593643 0.00580004639 + 2.84461217648 0.00542949833 + 2.85462841654 0.00507279737 + 2.86464465660 0.00472976092 + 2.87466089666 0.00440020940 + 2.88467713672 0.00408396628 + 2.89469337678 0.00378085795 + 2.90470961683 0.00349071371 + 2.91472585689 0.00321336572 + 2.92474209695 0.00294864890 + 2.93475833701 0.00269640094 + 2.94477457707 0.00245646221 + 2.95479081712 0.00222867572 + 2.96480705718 0.00201288708 + 2.97482329724 0.00180894445 + 2.98483953730 0.00161669848 + 2.99485577736 0.00143600230 + 3.00487201741 0.00126671142 + 3.01488825747 0.00110868375 + 3.02490449753 0.00096177951 + 3.03492073759 0.00082586120 + 3.04493697765 0.00070079358 + 3.05495321770 0.00058644360 + 3.06496945776 0.00048268040 + 3.07498569782 0.00038937520 + 3.08500193788 0.00030640135 + 3.09501817794 0.00023363424 + 3.10503441799 0.00017095126 + 3.11505065805 0.00011823181 + 3.12506689811 0.00007535722 + 3.13508313817 0.00004221043 + 3.14509937823 0.00001867675 + 3.15511561828 0.00000464352 + 3.16513185834 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input new file mode 100644 index 000000000..527520629 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input @@ -0,0 +1,40 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.4 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_out.ref new file mode 100644 index 000000000..c04701390 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_out.ref @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:04 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671154 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671154 Ha + |* DFT total energy = -13.014081856667081 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 0.0000000000 0.0000000000 0.1030405190 + force: 3 0.1598274352 -0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 169.694 MB + + Total run time was: 30.312 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 0 1 2 0 0.000000 #orbital l, n, z, is_polarized, population + 314 0.0100170843787149 3.1353474105377774 + 0.00000000000 2.38066178276 + 0.01001708438 2.38028386095 + 0.02003416876 2.37915055442 + 0.03005125314 2.37726415738 + 0.04006833751 2.37462840057 + 0.05008542189 2.37124845350 + 0.06010250627 2.36713090035 + 0.07011959065 2.36228369805 + 0.08013667503 2.35671612469 + 0.09015375941 2.35043871992 + 0.10017084379 2.34346321821 + 0.11018792817 2.33580247585 + 0.12020501254 2.32747039277 + 0.13022209692 2.31848182990 + 0.14023918130 2.30885252337 + 0.15025626568 2.29859899641 + 0.16027335006 2.28773847006 + 0.17029043444 2.27628877374 + 0.18030751882 2.26426825665 + 0.19032460320 2.25169570100 + 0.20034168757 2.23859023805 + 0.21035877195 2.22497126767 + 0.22037585633 2.21085838229 + 0.23039294071 2.19627129597 + 0.24041002509 2.18122977902 + 0.25042710947 2.16575359864 + 0.26044419385 2.14986246621 + 0.27046127823 2.13357599103 + 0.28047836260 2.11691364097 + 0.29049544698 2.09989470987 + 0.30051253136 2.08253829151 + 0.31052961574 2.06486326016 + 0.32054670012 2.04688825704 + 0.33056378450 2.02863168253 + 0.34058086888 2.01011169327 + 0.35059795326 1.99134620407 + 0.36061503763 1.97235289339 + 0.37063212201 1.95314921195 + 0.38064920639 1.93375239375 + 0.39066629077 1.91417946857 + 0.40068337515 1.89444727530 + 0.41070045953 1.87457247515 + 0.42071754391 1.85457156419 + 0.43073462828 1.83446088435 + 0.44075171266 1.81425663215 + 0.45076879704 1.79397486484 + 0.46078588142 1.77363150305 + 0.47080296580 1.75324232979 + 0.48082005018 1.73282298522 + 0.49083713456 1.71238895723 + 0.50085421894 1.69195556722 + 0.51087130331 1.67153795148 + 0.52088838769 1.65115103801 + 0.53090547207 1.63080951896 + 0.54092255645 1.61052781887 + 0.55093964083 1.59032005947 + 0.56095672521 1.57020002070 + 0.57097380959 1.55018109967 + 0.58099089397 1.53027626673 + 0.59100797834 1.51049802077 + 0.60102506272 1.49085834334 + 0.61104214710 1.47136865298 + 0.62105923148 1.45203976041 + 0.63107631586 1.43288182507 + 0.64109340024 1.41390431447 + 0.65111048462 1.39511596629 + 0.66112756900 1.37652475466 + 0.67114465337 1.35813786083 + 0.68116173775 1.33996164913 + 0.69117882213 1.32200164870 + 0.70119590651 1.30426254136 + 0.71121299089 1.28674815619 + 0.72123007527 1.26946147088 + 0.73124715965 1.25240462026 + 0.74126424402 1.23557891185 + 0.75128132840 1.21898484855 + 0.76129841278 1.20262215826 + 0.77131549716 1.18648983013 + 0.78133258154 1.17058615716 + 0.79134966592 1.15490878463 + 0.80136675030 1.13945476378 + 0.81138383468 1.12422061019 + 0.82140091905 1.10920236604 + 0.83141800343 1.09439566555 + 0.84143508781 1.07979580275 + 0.85145217219 1.06539780065 + 0.86146925657 1.05119648106 + 0.87148634095 1.03718653400 + 0.88150342533 1.02336258592 + 0.89152050971 1.00971926583 + 0.90153759408 0.99625126841 + 0.91155467846 0.98295341342 + 0.92157176284 0.96982070060 + 0.93158884722 0.95684835939 + 0.94160593160 0.94403189287 + 0.95162301598 0.93136711545 + 0.96164010036 0.91885018384 + 0.97165718474 0.90647762103 + 0.98167426911 0.89424633309 + 0.99169135349 0.88215361840 + 1.00170843787 0.87019716987 + 1.01172552225 0.85837507412 + 1.02174260663 0.84668575309 + 1.03175969101 0.83512778448 + 1.04177677539 0.82369976465 + 1.05179385977 0.81240030412 + 1.06181094414 0.80122803130 + 1.07182802852 0.79018159050 + 1.08184511290 0.77925964157 + 1.09186219728 0.76846086002 + 1.10187928166 0.75778393676 + 1.11189636604 0.74722757801 + 1.12191345042 0.73679050512 + 1.13193053479 0.72647145439 + 1.14194761917 0.71626917695 + 1.15196470355 0.70618243860 + 1.16198178793 0.69621001960 + 1.17199887231 0.68635071460 + 1.18201595669 0.67660333238 + 1.19203304107 0.66696669579 + 1.20205012545 0.65743964153 + 1.21206720982 0.64802102003 + 1.22208429420 0.63870969529 + 1.23210137858 0.62950454470 + 1.24211846296 0.62040445892 + 1.25213554734 0.61140834170 + 1.26215263172 0.60251510975 + 1.27216971610 0.59372369259 + 1.28218680048 0.58503303239 + 1.29220388485 0.57644208380 + 1.30222096923 0.56794981387 + 1.31223805361 0.55955520181 + 1.32225513799 0.55125723893 + 1.33227222237 0.54305492844 + 1.34228930675 0.53494728533 + 1.35230639113 0.52693333623 + 1.36232347551 0.51901211924 + 1.37234055988 0.51118268384 + 1.38235764426 0.50344409070 + 1.39237472864 0.49579541157 + 1.40239181302 0.48823572915 + 1.41240889740 0.48076413693 + 1.42242598178 0.47337973908 + 1.43244306616 0.46608165028 + 1.44246015053 0.45886899565 + 1.45247723491 0.45174091056 + 1.46249431929 0.44469654054 + 1.47251140367 0.43773504112 + 1.48252848805 0.43085557775 + 1.49254557243 0.42405732563 + 1.50256265681 0.41733946959 + 1.51257974119 0.41070120400 + 1.52259682556 0.40414173262 + 1.53261390994 0.39766026850 + 1.54263099432 0.39125603384 + 1.55264807870 0.38492825989 + 1.56266516308 0.37867618683 + 1.57268224746 0.37249906365 + 1.58269933184 0.36639614805 + 1.59271641622 0.36036670630 + 1.60273350059 0.35441001317 + 1.61275058497 0.34852535179 + 1.62276766935 0.34271201356 + 1.63278475373 0.33696929802 + 1.64280183811 0.33129651279 + 1.65281892249 0.32569297339 + 1.66283600687 0.32015800322 + 1.67285309125 0.31469093343 + 1.68287017562 0.30929110278 + 1.69288726000 0.30395785760 + 1.70290434438 0.29869055166 + 1.71292142876 0.29348854607 + 1.72293851314 0.28835120922 + 1.73295559752 0.28327791663 + 1.74297268190 0.27826805092 + 1.75298976628 0.27332100168 + 1.76300685065 0.26843616537 + 1.77302393503 0.26361294528 + 1.78304101941 0.25885075140 + 1.79305810379 0.25414900033 + 1.80307518817 0.24950711524 + 1.81309227255 0.24492452575 + 1.82310935693 0.24040066785 + 1.83312644130 0.23593498381 + 1.84314352568 0.23152692214 + 1.85316061006 0.22717593747 + 1.86317769444 0.22288149049 + 1.87319477882 0.21864304787 + 1.88321186320 0.21446008216 + 1.89322894758 0.21033207179 + 1.90324603196 0.20625850089 + 1.91326311633 0.20223885930 + 1.92328020071 0.19827264248 + 1.93329728509 0.19435935141 + 1.94331436947 0.19049849255 + 1.95333145385 0.18668957775 + 1.96334853823 0.18293212423 + 1.97336562261 0.17922565443 + 1.98338270699 0.17556969603 + 1.99339979136 0.17196378184 + 2.00341687574 0.16840744974 + 2.01343396012 0.16490024263 + 2.02345104450 0.16144170835 + 2.03346812888 0.15803139965 + 2.04348521326 0.15466887408 + 2.05350229764 0.15135369401 + 2.06351938202 0.14808542647 + 2.07353646639 0.14486364320 + 2.08355355077 0.14168792049 + 2.09357063515 0.13855783922 + 2.10358771953 0.13547298474 + 2.11360480391 0.13243294683 + 2.12362188829 0.12943731967 + 2.13363897267 0.12648570177 + 2.14365605704 0.12357769593 + 2.15367314142 0.12071290915 + 2.16369022580 0.11789095264 + 2.17370731018 0.11511144173 + 2.18372439456 0.11237399584 + 2.19374147894 0.10967823843 + 2.20375856332 0.10702379693 + 2.21377564770 0.10441030274 + 2.22379273207 0.10183739112 + 2.23380981645 0.09930470123 + 2.24382690083 0.09681187600 + 2.25384398521 0.09435856215 + 2.26386106959 0.09194441010 + 2.27387815397 0.08956907396 + 2.28389523835 0.08723221150 + 2.29391232273 0.08493348404 + 2.30392940710 0.08267255651 + 2.31394649148 0.08044909731 + 2.32396357586 0.07826277835 + 2.33398066024 0.07611327495 + 2.34399774462 0.07400026587 + 2.35401482900 0.07192343320 + 2.36403191338 0.06988246236 + 2.37404899776 0.06787704207 + 2.38406608213 0.06590686430 + 2.39408316651 0.06397162423 + 2.40410025089 0.06207102023 + 2.41411733527 0.06020475381 + 2.42413441965 0.05837252959 + 2.43415150403 0.05657405529 + 2.44416858841 0.05480904166 + 2.45418567279 0.05307720246 + 2.46420275716 0.05137825444 + 2.47421984154 0.04971191729 + 2.48423692592 0.04807791362 + 2.49425401030 0.04647596893 + 2.50427109468 0.04490581158 + 2.51428817906 0.04336717273 + 2.52430526344 0.04185978636 + 2.53432234781 0.04038338921 + 2.54433943219 0.03893772074 + 2.55435651657 0.03752252314 + 2.56437360095 0.03613754125 + 2.57439068533 0.03478252260 + 2.58440776971 0.03345721729 + 2.59442485409 0.03216137805 + 2.60444193847 0.03089476018 + 2.61445902284 0.02965712149 + 2.62447610722 0.02844822234 + 2.63449319160 0.02726782555 + 2.64451027598 0.02611569640 + 2.65452736036 0.02499160264 + 2.66454444474 0.02389531438 + 2.67456152912 0.02282660415 + 2.68457861350 0.02178524684 + 2.69459569787 0.02077101965 + 2.70461278225 0.01978370212 + 2.71462986663 0.01882307606 + 2.72464695101 0.01788892555 + 2.73466403539 0.01698103691 + 2.74468111977 0.01609919867 + 2.75469820415 0.01524320155 + 2.76471528853 0.01441283847 + 2.77473237290 0.01360790447 + 2.78474945728 0.01282819673 + 2.79476654166 0.01207351452 + 2.80478362604 0.01134365920 + 2.81480071042 0.01063843420 + 2.82481779480 0.00995764499 + 2.83483487918 0.00930109903 + 2.84485196356 0.00866860582 + 2.85486904793 0.00805997681 + 2.86488613231 0.00747502540 + 2.87490321669 0.00691356695 + 2.88492030107 0.00637541872 + 2.89493738545 0.00586039988 + 2.90495446983 0.00536833145 + 2.91497155421 0.00489903634 + 2.92498863858 0.00445233928 + 2.93500572296 0.00402806681 + 2.94502280734 0.00362604729 + 2.95503989172 0.00324611086 + 2.96505697610 0.00288808940 + 2.97507406048 0.00255181656 + 2.98509114486 0.00223712771 + 2.99510822924 0.00194385991 + 3.00512531361 0.00167185194 + 3.01514239799 0.00142094422 + 3.02515948237 0.00119097886 + 3.03517656675 0.00098179959 + 3.04519365113 0.00079325175 + 3.05521073551 0.00062518231 + 3.06522781989 0.00047743980 + 3.07524490427 0.00034987435 + 3.08526198864 0.00024233762 + 3.09527907302 0.00015468283 + 3.10529615740 0.00008676457 + 3.11531324178 0.00003843916 + 3.12533032616 0.00000956450 + 3.13534741054 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 0 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 0.24219236097 + 0.01001624006 0.24253943247 + 0.02003248012 0.24357992712 + 0.03004872017 0.24531168886 + 0.04006496023 0.24773113109 + 0.05008120029 0.25083324710 + 0.06009744035 0.25461162454 + 0.07011368041 0.25905846400 + 0.08012992046 0.26416460142 + 0.09014616052 0.26991953448 + 0.10016240058 0.27631145273 + 0.11017864064 0.28332727126 + 0.12019488070 0.29095266804 + 0.13021112075 0.29917212448 + 0.14022736081 0.30796896923 + 0.15024360087 0.31732542506 + 0.16025984093 0.32722265843 + 0.17027608099 0.33764083187 + 0.18029232104 0.34855915870 + 0.19030856110 0.35995595998 + 0.20032480116 0.37180872357 + 0.21034104122 0.38409416486 + 0.22035728128 0.39678828918 + 0.23037352134 0.40986645549 + 0.24038976139 0.42330344119 + 0.25040600145 0.43707350787 + 0.26042224151 0.45115046762 + 0.27043848157 0.46550774988 + 0.28045472163 0.48011846838 + 0.29047096168 0.49495548815 + 0.30048720174 0.50999149222 + 0.31050344180 0.52519904794 + 0.32051968186 0.54055067256 + 0.33053592192 0.55601889804 + 0.34055216197 0.57157633475 + 0.35056840203 0.58719573397 + 0.36058464209 0.60285004895 + 0.37060088215 0.61851249446 + 0.38061712221 0.63415660457 + 0.39063336226 0.64975628855 + 0.40064960232 0.66528588483 + 0.41066584238 0.68072021273 + 0.42068208244 0.69603462206 + 0.43069832250 0.71120504028 + 0.44071456255 0.72620801730 + 0.45073080261 0.74102076772 + 0.46074704267 0.75562121049 + 0.47076328273 0.76998800597 + 0.48077952279 0.78410059022 + 0.49079576284 0.79793920663 + 0.50081200290 0.81148493476 + 0.51082824296 0.82471971644 + 0.52084448302 0.83762637896 + 0.53086072308 0.85018865572 + 0.54087696313 0.86239120380 + 0.55089320319 0.87421961900 + 0.56090944325 0.88566044804 + 0.57092568331 0.89670119809 + 0.58094192337 0.90733034358 + 0.59095816342 0.91753733042 + 0.60097440348 0.92731257771 + 0.61099064354 0.93664747679 + 0.62100688360 0.94553438796 + 0.63102312366 0.95396663477 + 0.64103936371 0.96193849596 + 0.65105560377 0.96944519524 + 0.66107184383 0.97648288878 + 0.67108808389 0.98304865075 + 0.68110432395 0.98914045684 + 0.69112056401 0.99475716575 + 0.70113680406 0.99989849904 + 0.71115304412 1.00456501916 + 0.72116928418 1.00875810589 + 0.73118552424 1.01247993119 + 0.74120176430 1.01573343278 + 0.75121800435 1.01852228621 + 0.76123424441 1.02085087579 + 0.77125048447 1.02272426451 + 0.78126672453 1.02414816273 + 0.79128296459 1.02512889619 + 0.80129920464 1.02567337303 + 0.81131544470 1.02578905029 + 0.82133168476 1.02548389972 + 0.83134792482 1.02476637317 + 0.84136416488 1.02364536755 + 0.85138040493 1.02213018970 + 0.86139664499 1.02023052087 + 0.87141288505 1.01795638142 + 0.88142912511 1.01531809535 + 0.89144536517 1.01232625525 + 0.90146160522 1.00899168732 + 0.91147784528 1.00532541684 + 0.92149408534 1.00133863424 + 0.93151032540 0.99704266160 + 0.94152656546 0.99244891987 + 0.95154280551 0.98756889694 + 0.96155904557 0.98241411654 + 0.97157528563 0.97699610800 + 0.98159152569 0.97132637725 + 0.99160776575 0.96541637877 + 1.00162400580 0.95927748878 + 1.01164024586 0.95292097975 + 1.02165648592 0.94635799621 + 1.03167272598 0.93959953198 + 1.04168896604 0.93265640878 + 1.05170520609 0.92553925649 + 1.06172144615 0.91825849477 + 1.07173768621 0.91082431646 + 1.08175392627 0.90324667243 + 1.09177016633 0.89553525824 + 1.10178640638 0.88769950229 + 1.11180264644 0.87974855577 + 1.12181888650 0.87169128425 + 1.13183512656 0.86353626094 + 1.14185136662 0.85529176157 + 1.15186760668 0.84696576106 + 1.16188384673 0.83856593164 + 1.17190008679 0.83009964268 + 1.18191632685 0.82157396209 + 1.19193256691 0.81299565911 + 1.20194880697 0.80437120869 + 1.21196504702 0.79570679718 + 1.22198128708 0.78700833521 + 1.23199752714 0.77828147195 + 1.24201376720 0.76953161021 + 1.25203000726 0.76076391329 + 1.26204624731 0.75198331432 + 1.27206248737 0.74319452492 + 1.28207872743 0.73440204351 + 1.29209496749 0.72561016335 + 1.30211120755 0.71682298025 + 1.31212744760 0.70804440005 + 1.32214368766 0.69927814577 + 1.33215992772 0.69052776460 + 1.34217616778 0.68179663455 + 1.35219240784 0.67308797092 + 1.36220864789 0.66440483249 + 1.37222488795 0.65575012756 + 1.38224112801 0.64712661970 + 1.39225736807 0.63853693332 + 1.40227360813 0.62998355908 + 1.41228984818 0.62146885900 + 1.42230608824 0.61299507153 + 1.43232232830 0.60456431635 + 1.44233856836 0.59617859896 + 1.45235480842 0.58783981521 + 1.46237104847 0.57954975554 + 1.47238728853 0.57131010923 + 1.48240352859 0.56312246833 + 1.49241976865 0.55498833156 + 1.50243600871 0.54690910798 + 1.51245224876 0.53888612063 + 1.52246848882 0.53092060994 + 1.53248472888 0.52301373706 + 1.54250096894 0.51516658710 + 1.55251720900 0.50738017216 + 1.56253344906 0.49965543435 + 1.57254968911 0.49199324863 + 1.58256592917 0.48439442557 + 1.59258216923 0.47685971401 + 1.60259840929 0.46938980362 + 1.61261464935 0.46198532736 + 1.62263088940 0.45464686386 + 1.63264712946 0.44737493969 + 1.64266336952 0.44017003158 + 1.65267960958 0.43303256851 + 1.66269584964 0.42596293379 + 1.67271208969 0.41896146696 + 1.68272832975 0.41202846575 + 1.69274456981 0.40516418785 + 1.70276080987 0.39836885267 + 1.71277704993 0.39164264305 + 1.72279328998 0.38498570683 + 1.73280953004 0.37839815847 + 1.74282577010 0.37188008051 + 1.75284201016 0.36543152501 + 1.76285825022 0.35905251498 + 1.77287449027 0.35274304568 + 1.78289073033 0.34650308590 + 1.79290697039 0.34033257924 + 1.80292321045 0.33423144527 + 1.81293945051 0.32819958065 + 1.82295569056 0.32223686027 + 1.83297193062 0.31634313832 + 1.84298817068 0.31051824924 + 1.85300441074 0.30476200875 + 1.86302065080 0.29907421480 + 1.87303689085 0.29345464842 + 1.88305313091 0.28790307464 + 1.89306937097 0.28241924329 + 1.90308561103 0.27700288982 + 1.91310185109 0.27165373607 + 1.92311809114 0.26637149100 + 1.93313433120 0.26115585140 + 1.94315057126 0.25600650258 + 1.95316681132 0.25092311904 + 1.96318305138 0.24590536505 + 1.97319929143 0.24095289533 + 1.98321553149 0.23606535556 + 1.99323177155 0.23124238296 + 2.00324801161 0.22648360685 + 2.01326425167 0.22178864913 + 2.02328049173 0.21715712480 + 2.03329673178 0.21258864239 + 2.04331297184 0.20808280447 + 2.05332921190 0.20363920804 + 2.06334545196 0.19925744495 + 2.07336169202 0.19493710234 + 2.08337793207 0.19067776297 + 2.09339417213 0.18647900561 + 2.10341041219 0.18234040542 + 2.11342665225 0.17826153421 + 2.12344289231 0.17424196086 + 2.13345913236 0.17028125155 + 2.14347537242 0.16637897010 + 2.15349161248 0.16253467823 + 2.16350785254 0.15874793585 + 2.17352409260 0.15501830130 + 2.18354033265 0.15134533161 + 2.19355657271 0.14772858273 + 2.20357281277 0.14416760978 + 2.21358905283 0.14066196722 + 2.22360529289 0.13721120910 + 2.23362153294 0.13381488924 + 2.24363777300 0.13047256142 + 2.25365401306 0.12718377956 + 2.26367025312 0.12394809789 + 2.27368649318 0.12076507112 + 2.28370273323 0.11763425459 + 2.29371897329 0.11455520443 + 2.30373521335 0.11152747768 + 2.31375145341 0.10855063243 + 2.32376769347 0.10562422800 + 2.33378393352 0.10274782497 + 2.34380017358 0.09992098536 + 2.35381641364 0.09714327274 + 2.36383265370 0.09441425231 + 2.37384889376 0.09173349101 + 2.38386513381 0.08910055760 + 2.39388137387 0.08651502279 + 2.40389761393 0.08397645928 + 2.41391385399 0.08148444185 + 2.42393009405 0.07903854748 + 2.43394633411 0.07663835533 + 2.44396257416 0.07428344691 + 2.45397881422 0.07197340607 + 2.46399505428 0.06970781909 + 2.47401129434 0.06748627473 + 2.48402753440 0.06530836429 + 2.49404377445 0.06317368164 + 2.50406001451 0.06108182330 + 2.51407625457 0.05903238845 + 2.52409249463 0.05702497897 + 2.53410873469 0.05505919950 + 2.54412497474 0.05313465749 + 2.55414121480 0.05125096316 + 2.56415745486 0.04940772960 + 2.57417369492 0.04760457279 + 2.58418993498 0.04584111157 + 2.59420617503 0.04411696773 + 2.60422241509 0.04243176600 + 2.61423865515 0.04078513404 + 2.62425489521 0.03917670253 + 2.63427113527 0.03760610511 + 2.64428737532 0.03607297844 + 2.65430361538 0.03457696218 + 2.66431985544 0.03311769903 + 2.67433609550 0.03169483472 + 2.68435233556 0.03030801801 + 2.69436857561 0.02895690072 + 2.70438481567 0.02764113771 + 2.71440105573 0.02636038689 + 2.72441729579 0.02511430923 + 2.73443353585 0.02390256874 + 2.74444977590 0.02272483249 + 2.75446601596 0.02158077060 + 2.76448225602 0.02047005623 + 2.77449849608 0.01939236557 + 2.78451473614 0.01834737788 + 2.79453097619 0.01733477542 + 2.80454721625 0.01635424347 + 2.81456345631 0.01540547034 + 2.82457969637 0.01448814734 + 2.83459593643 0.01360196878 + 2.84461217648 0.01274663194 + 2.85462841654 0.01192183709 + 2.86464465660 0.01112728747 + 2.87466089666 0.01036268923 + 2.88467713672 0.00962775151 + 2.89469337678 0.00892218635 + 2.90470961683 0.00824570869 + 2.91472585689 0.00759803638 + 2.92474209695 0.00697889015 + 2.93475833701 0.00638799360 + 2.94477457707 0.00582507316 + 2.95479081712 0.00528985811 + 2.96480705718 0.00478208055 + 2.97482329724 0.00430147536 + 2.98483953730 0.00384778022 + 2.99485577736 0.00342073557 + 3.00487201741 0.00302008459 + 3.01488825747 0.00264557321 + 3.02490449753 0.00229695003 + 3.03492073759 0.00197396637 + 3.04493697765 0.00167637623 + 3.05495321770 0.00140393623 + 3.06496945776 0.00115640564 + 3.07498569782 0.00093354636 + 3.08500193788 0.00073512286 + 3.09501817794 0.00056090218 + 3.10503441799 0.00041065394 + 3.11505065805 0.00028415027 + 3.12506689811 0.00018116581 + 3.13508313817 0.00010147756 + 3.14509937823 0.00004486523 + 3.15511561828 0.00001111112 + 3.16513185834 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 3.96787415523 + 0.01001624006 3.96710168985 + 0.02003248012 3.96478524047 + 0.03004872017 3.96092766210 + 0.04006496023 3.95553371210 + 0.05008120029 3.94861004995 + 0.06009744035 3.94016523647 + 0.07011368041 3.93020973240 + 0.08012992046 3.91875589590 + 0.09014616052 3.90581797888 + 0.10016240058 3.89141212164 + 0.11017864064 3.87555634545 + 0.12019488070 3.85827054262 + 0.13021112075 3.83957646355 + 0.14022736081 3.81949770037 + 0.15024360087 3.79805966660 + 0.16025984093 3.77528957243 + 0.17027608099 3.75121639514 + 0.18029232104 3.72587084424 + 0.19030856110 3.69928532102 + 0.20032480116 3.67149387204 + 0.21034104122 3.64253213649 + 0.22035728128 3.61243728703 + 0.23037352134 3.58124796407 + 0.24038976139 3.54900420344 + 0.25040600145 3.51574735739 + 0.26042224151 3.48152000916 + 0.27043848157 3.44636588110 + 0.28045472163 3.41032973691 + 0.29047096168 3.37345727798 + 0.30048720174 3.33579503461 + 0.31050344180 3.29739025243 + 0.32051968186 3.25829077459 + 0.33053592192 3.21854492050 + 0.34055216197 3.17820136162 + 0.35056840203 3.13730899529 + 0.36058464209 3.09591681712 + 0.37060088215 3.05407379300 + 0.38061712221 3.01182873134 + 0.39063336226 2.96923015661 + 0.40064960232 2.92632618480 + 0.41066584238 2.88316440175 + 0.42068208244 2.83979174514 + 0.43069832250 2.79625439084 + 0.44071456255 2.75259764439 + 0.45073080261 2.70886583829 + 0.46074704267 2.66510223568 + 0.47076328273 2.62134894084 + 0.48077952279 2.57764681726 + 0.49079576284 2.53403541330 + 0.50081200290 2.49055289600 + 0.51082824296 2.44723599318 + 0.52084448302 2.40411994382 + 0.53086072308 2.36123845705 + 0.54087696313 2.31862367940 + 0.55089320319 2.27630617030 + 0.56090944325 2.23431488578 + 0.57092568331 2.19267716972 + 0.58094192337 2.15141875268 + 0.59095816342 2.11056375767 + 0.60097440348 2.07013471246 + 0.61099064354 2.03015256791 + 0.62100688360 1.99063672184 + 0.63102312366 1.95160504768 + 0.64103936371 1.91307392761 + 0.65105560377 1.87505828925 + 0.66107184383 1.83757164553 + 0.67108808389 1.80062613713 + 0.68110432395 1.76423257681 + 0.69112056401 1.72840049507 + 0.70113680406 1.69313818686 + 0.71115304412 1.65845275858 + 0.72116928418 1.62435017499 + 0.73118552424 1.59083530588 + 0.74120176430 1.55791197181 + 0.75121800435 1.52558298896 + 0.76123424441 1.49385021259 + 0.77125048447 1.46271457920 + 0.78126672453 1.43217614712 + 0.79128296459 1.40223413549 + 0.80129920464 1.37288696161 + 0.81131544470 1.34413227688 + 0.82133168476 1.31596700109 + 0.83134792482 1.28838735549 + 0.84136416488 1.26138889463 + 0.85138040493 1.23496653716 + 0.86139664499 1.20911459587 + 0.87141288505 1.18382680714 + 0.88142912511 1.15909635994 + 0.89144536517 1.13491592485 + 0.90146160522 1.11127768295 + 0.91147784528 1.08817335514 + 0.92149408534 1.06559423189 + 0.93151032540 1.04353120360 + 0.94152656546 1.02197479171 + 0.95154280551 1.00091518073 + 0.96155904557 0.98034225123 + 0.97157528563 0.96024561368 + 0.98159152569 0.94061464345 + 0.99160776575 0.92143851662 + 1.00162400580 0.90270624662 + 1.01164024586 0.88440672165 + 1.02165648592 0.86652874269 + 1.03167272598 0.84906106180 + 1.04168896604 0.83199242063 + 1.05170520609 0.81531158881 + 1.06172144615 0.79900740200 + 1.07173768621 0.78306879926 + 1.08175392627 0.76748485942 + 1.09177016633 0.75224483631 + 1.10178640638 0.73733819226 + 1.11180264644 0.72275462985 + 1.12181888650 0.70848412137 + 1.13183512656 0.69451693592 + 1.14185136662 0.68084366379 + 1.15186760668 0.66745523778 + 1.16188384673 0.65434295158 + 1.17190008679 0.64149847461 + 1.18191632685 0.62891386358 + 1.19193256691 0.61658157040 + 1.20194880697 0.60449444658 + 1.21196504702 0.59264574394 + 1.22198128708 0.58102911181 + 1.23199752714 0.56963859075 + 1.24201376720 0.55846860257 + 1.25203000726 0.54751393781 + 1.26204624731 0.53676974165 + 1.27206248737 0.52623148853 + 1.28207872743 0.51589486811 + 1.29209496749 0.50575571306 + 1.30211120755 0.49580993235 + 1.31212744760 0.48605353649 + 1.32214368766 0.47648262928 + 1.33215992772 0.46709340523 + 1.34217616778 0.45788214675 + 1.35219240784 0.44884522208 + 1.36220864789 0.43997908299 + 1.37222488795 0.43128026264 + 1.38224112801 0.42274537345 + 1.39225736807 0.41437110508 + 1.40227360813 0.40615422242 + 1.41228984818 0.39809156371 + 1.42230608824 0.39018003865 + 1.43232232830 0.38241662664 + 1.44233856836 0.37479837498 + 1.45235480842 0.36732239719 + 1.46237104847 0.35998587141 + 1.47238728853 0.35278603872 + 1.48240352859 0.34572020166 + 1.49241976865 0.33878572269 + 1.50243600871 0.33198002269 + 1.51245224876 0.32530057961 + 1.52246848882 0.31874492700 + 1.53248472888 0.31231065274 + 1.54250096894 0.30599539766 + 1.55251720900 0.29979685430 + 1.56253344906 0.29371276568 + 1.57254968911 0.28774092404 + 1.58256592917 0.28187916973 + 1.59258216923 0.27612539001 + 1.60259840929 0.27047751795 + 1.61261464935 0.26493353136 + 1.62263088940 0.25949145173 + 1.63264712946 0.25414934317 + 1.64266336952 0.24890531142 + 1.65267960958 0.24375750290 + 1.66269584964 0.23870410373 + 1.67271208969 0.23374333877 + 1.68272832975 0.22887347080 + 1.69274456981 0.22409279956 + 1.70276080987 0.21939966090 + 1.71277704993 0.21479242599 + 1.72279328998 0.21026950045 + 1.73280953004 0.20582932358 + 1.74282577010 0.20147036756 + 1.75284201016 0.19719113673 + 1.76285825022 0.19299016680 + 1.77287449027 0.18886602418 + 1.78289073033 0.18481730525 + 1.79290697039 0.18084263566 + 1.80292321045 0.17694066969 + 1.81293945051 0.17311008960 + 1.82295569056 0.16934960494 + 1.83297193062 0.16565795202 + 1.84298817068 0.16203389320 + 1.85300441074 0.15847621638 + 1.86302065080 0.15498373438 + 1.87303689085 0.15155528442 + 1.88305313091 0.14818972750 + 1.89306937097 0.14488594793 + 1.90308561103 0.14164285278 + 1.91310185109 0.13845937136 + 1.92311809114 0.13533445475 + 1.93313433120 0.13226707529 + 1.94315057126 0.12925622611 + 1.95316681132 0.12630092068 + 1.96318305138 0.12340019234 + 1.97319929143 0.12055309386 + 1.98321553149 0.11775869703 + 1.99323177155 0.11501609222 + 2.00324801161 0.11232438796 + 2.01326425167 0.10968271059 + 2.02328049173 0.10709020380 + 2.03329673178 0.10454602829 + 2.04331297184 0.10204936139 + 2.05332921190 0.09959939670 + 2.06334545196 0.09719534371 + 2.07336169202 0.09483642750 + 2.08337793207 0.09252188835 + 2.09339417213 0.09025098143 + 2.10341041219 0.08802297650 + 2.11342665225 0.08583715755 + 2.12344289231 0.08369282253 + 2.13345913236 0.08158928302 + 2.14347537242 0.07952586397 + 2.15349161248 0.07750190338 + 2.16350785254 0.07551675203 + 2.17352409260 0.07356977320 + 2.18354033265 0.07166034244 + 2.19355657271 0.06978784727 + 2.20357281277 0.06795168690 + 2.21358905283 0.06615127208 + 2.22360529289 0.06438602473 + 2.23362153294 0.06265537779 + 2.24363777300 0.06095877499 + 2.25365401306 0.05929567054 + 2.26367025312 0.05766552900 + 2.27368649318 0.05606782503 + 2.28370273323 0.05450204314 + 2.29371897329 0.05296767757 + 2.30373521335 0.05146423198 + 2.31375145341 0.04999121936 + 2.32376769347 0.04854816175 + 2.33378393352 0.04713459010 + 2.34380017358 0.04575004408 + 2.35381641364 0.04439407188 + 2.36383265370 0.04306623005 + 2.37384889376 0.04176608334 + 2.38386513381 0.04049320450 + 2.39388137387 0.03924717414 + 2.40389761393 0.03802758056 + 2.41391385399 0.03683401959 + 2.42393009405 0.03566609447 + 2.43394633411 0.03452341563 + 2.44396257416 0.03340560062 + 2.45397881422 0.03231227391 + 2.46399505428 0.03124306679 + 2.47401129434 0.03019761720 + 2.48402753440 0.02917556963 + 2.49404377445 0.02817657495 + 2.50406001451 0.02720029032 + 2.51407625457 0.02624637904 + 2.52409249463 0.02531451043 + 2.53410873469 0.02440435972 + 2.54412497474 0.02351560793 + 2.55414121480 0.02264794175 + 2.56415745486 0.02180105344 + 2.57417369492 0.02097464071 + 2.58418993498 0.02016840661 + 2.59420617503 0.01938205943 + 2.60422241509 0.01861531260 + 2.61423865515 0.01786788459 + 2.62425489521 0.01713949882 + 2.63427113527 0.01642988353 + 2.64428737532 0.01573877172 + 2.65430361538 0.01506590106 + 2.66431985544 0.01441101378 + 2.67433609550 0.01377385658 + 2.68435233556 0.01315418057 + 2.69436857561 0.01255174116 + 2.70438481567 0.01196629800 + 2.71440105573 0.01139761486 + 2.72441729579 0.01084545961 + 2.73443353585 0.01030960408 + 2.74444977590 0.00978982405 + 2.75446601596 0.00928589911 + 2.76448225602 0.00879761263 + 2.77449849608 0.00832475167 + 2.78451473614 0.00786710694 + 2.79453097619 0.00742447269 + 2.80454721625 0.00699664665 + 2.81456345631 0.00658343002 + 2.82457969637 0.00618462732 + 2.83459593643 0.00580004639 + 2.84461217648 0.00542949833 + 2.85462841654 0.00507279737 + 2.86464465660 0.00472976092 + 2.87466089666 0.00440020940 + 2.88467713672 0.00408396628 + 2.89469337678 0.00378085795 + 2.90470961683 0.00349071371 + 2.91472585689 0.00321336572 + 2.92474209695 0.00294864890 + 2.93475833701 0.00269640094 + 2.94477457707 0.00245646221 + 2.95479081712 0.00222867572 + 2.96480705718 0.00201288708 + 2.97482329724 0.00180894445 + 2.98483953730 0.00161669848 + 2.99485577736 0.00143600230 + 3.00487201741 0.00126671142 + 3.01488825747 0.00110868375 + 3.02490449753 0.00096177951 + 3.03492073759 0.00082586120 + 3.04493697765 0.00070079358 + 3.05495321770 0.00058644360 + 3.06496945776 0.00048268040 + 3.07498569782 0.00038937520 + 3.08500193788 0.00030640135 + 3.09501817794 0.00023363424 + 3.10503441799 0.00017095126 + 3.11505065805 0.00011823181 + 3.12506689811 0.00007535722 + 3.13508313817 0.00004221043 + 3.14509937823 0.00001867675 + 3.15511561828 0.00000464352 + 3.16513185834 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input new file mode 100644 index 000000000..24efb8f65 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input @@ -0,0 +1,40 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_2proc b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_2proc new file mode 100644 index 000000000..34f2982e4 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_2proc @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:02 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 2 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671099 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671099 Ha + |* DFT total energy = -13.014081856666639 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 -0.0000000000 -0.0000000000 0.1030405190 + force: 3 0.1598274352 0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 281.884 MB + + Total run time was: 10.121 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_4proc b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_4proc new file mode 100644 index 000000000..b3f8f2a91 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_4proc @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:01 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671154 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671154 Ha + |* DFT total energy = -13.014081856667081 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 0.0000000000 0.0000000000 0.1030405190 + force: 3 0.1598274352 -0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 157.053 MB + + Total run time was: 7.688 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 0 1 2 0 0.000000 #orbital l, n, z, is_polarized, population + 314 0.0100170843787149 3.1353474105377774 + 0.00000000000 2.38066178276 + 0.01001708438 2.38028386095 + 0.02003416876 2.37915055442 + 0.03005125314 2.37726415738 + 0.04006833751 2.37462840057 + 0.05008542189 2.37124845350 + 0.06010250627 2.36713090035 + 0.07011959065 2.36228369805 + 0.08013667503 2.35671612469 + 0.09015375941 2.35043871992 + 0.10017084379 2.34346321821 + 0.11018792817 2.33580247585 + 0.12020501254 2.32747039277 + 0.13022209692 2.31848182990 + 0.14023918130 2.30885252337 + 0.15025626568 2.29859899641 + 0.16027335006 2.28773847006 + 0.17029043444 2.27628877374 + 0.18030751882 2.26426825665 + 0.19032460320 2.25169570100 + 0.20034168757 2.23859023805 + 0.21035877195 2.22497126767 + 0.22037585633 2.21085838229 + 0.23039294071 2.19627129597 + 0.24041002509 2.18122977902 + 0.25042710947 2.16575359864 + 0.26044419385 2.14986246621 + 0.27046127823 2.13357599103 + 0.28047836260 2.11691364097 + 0.29049544698 2.09989470987 + 0.30051253136 2.08253829151 + 0.31052961574 2.06486326016 + 0.32054670012 2.04688825704 + 0.33056378450 2.02863168253 + 0.34058086888 2.01011169327 + 0.35059795326 1.99134620407 + 0.36061503763 1.97235289339 + 0.37063212201 1.95314921195 + 0.38064920639 1.93375239375 + 0.39066629077 1.91417946857 + 0.40068337515 1.89444727530 + 0.41070045953 1.87457247515 + 0.42071754391 1.85457156419 + 0.43073462828 1.83446088435 + 0.44075171266 1.81425663215 + 0.45076879704 1.79397486484 + 0.46078588142 1.77363150305 + 0.47080296580 1.75324232979 + 0.48082005018 1.73282298522 + 0.49083713456 1.71238895723 + 0.50085421894 1.69195556722 + 0.51087130331 1.67153795148 + 0.52088838769 1.65115103801 + 0.53090547207 1.63080951896 + 0.54092255645 1.61052781887 + 0.55093964083 1.59032005947 + 0.56095672521 1.57020002070 + 0.57097380959 1.55018109967 + 0.58099089397 1.53027626673 + 0.59100797834 1.51049802077 + 0.60102506272 1.49085834334 + 0.61104214710 1.47136865298 + 0.62105923148 1.45203976041 + 0.63107631586 1.43288182507 + 0.64109340024 1.41390431447 + 0.65111048462 1.39511596629 + 0.66112756900 1.37652475466 + 0.67114465337 1.35813786083 + 0.68116173775 1.33996164913 + 0.69117882213 1.32200164870 + 0.70119590651 1.30426254136 + 0.71121299089 1.28674815619 + 0.72123007527 1.26946147088 + 0.73124715965 1.25240462026 + 0.74126424402 1.23557891185 + 0.75128132840 1.21898484855 + 0.76129841278 1.20262215826 + 0.77131549716 1.18648983013 + 0.78133258154 1.17058615716 + 0.79134966592 1.15490878463 + 0.80136675030 1.13945476378 + 0.81138383468 1.12422061019 + 0.82140091905 1.10920236604 + 0.83141800343 1.09439566555 + 0.84143508781 1.07979580275 + 0.85145217219 1.06539780065 + 0.86146925657 1.05119648106 + 0.87148634095 1.03718653400 + 0.88150342533 1.02336258592 + 0.89152050971 1.00971926583 + 0.90153759408 0.99625126841 + 0.91155467846 0.98295341342 + 0.92157176284 0.96982070060 + 0.93158884722 0.95684835939 + 0.94160593160 0.94403189287 + 0.95162301598 0.93136711545 + 0.96164010036 0.91885018384 + 0.97165718474 0.90647762103 + 0.98167426911 0.89424633309 + 0.99169135349 0.88215361840 + 1.00170843787 0.87019716987 + 1.01172552225 0.85837507412 + 1.02174260663 0.84668575309 + 1.03175969101 0.83512778448 + 1.04177677539 0.82369976465 + 1.05179385977 0.81240030412 + 1.06181094414 0.80122803130 + 1.07182802852 0.79018159050 + 1.08184511290 0.77925964157 + 1.09186219728 0.76846086002 + 1.10187928166 0.75778393676 + 1.11189636604 0.74722757801 + 1.12191345042 0.73679050512 + 1.13193053479 0.72647145439 + 1.14194761917 0.71626917695 + 1.15196470355 0.70618243860 + 1.16198178793 0.69621001960 + 1.17199887231 0.68635071460 + 1.18201595669 0.67660333238 + 1.19203304107 0.66696669579 + 1.20205012545 0.65743964153 + 1.21206720982 0.64802102003 + 1.22208429420 0.63870969529 + 1.23210137858 0.62950454470 + 1.24211846296 0.62040445892 + 1.25213554734 0.61140834170 + 1.26215263172 0.60251510975 + 1.27216971610 0.59372369259 + 1.28218680048 0.58503303239 + 1.29220388485 0.57644208380 + 1.30222096923 0.56794981387 + 1.31223805361 0.55955520181 + 1.32225513799 0.55125723893 + 1.33227222237 0.54305492844 + 1.34228930675 0.53494728533 + 1.35230639113 0.52693333623 + 1.36232347551 0.51901211924 + 1.37234055988 0.51118268384 + 1.38235764426 0.50344409070 + 1.39237472864 0.49579541157 + 1.40239181302 0.48823572915 + 1.41240889740 0.48076413693 + 1.42242598178 0.47337973908 + 1.43244306616 0.46608165028 + 1.44246015053 0.45886899565 + 1.45247723491 0.45174091056 + 1.46249431929 0.44469654054 + 1.47251140367 0.43773504112 + 1.48252848805 0.43085557775 + 1.49254557243 0.42405732563 + 1.50256265681 0.41733946959 + 1.51257974119 0.41070120400 + 1.52259682556 0.40414173262 + 1.53261390994 0.39766026850 + 1.54263099432 0.39125603384 + 1.55264807870 0.38492825989 + 1.56266516308 0.37867618683 + 1.57268224746 0.37249906365 + 1.58269933184 0.36639614805 + 1.59271641622 0.36036670630 + 1.60273350059 0.35441001317 + 1.61275058497 0.34852535179 + 1.62276766935 0.34271201356 + 1.63278475373 0.33696929802 + 1.64280183811 0.33129651279 + 1.65281892249 0.32569297339 + 1.66283600687 0.32015800322 + 1.67285309125 0.31469093343 + 1.68287017562 0.30929110278 + 1.69288726000 0.30395785760 + 1.70290434438 0.29869055166 + 1.71292142876 0.29348854607 + 1.72293851314 0.28835120922 + 1.73295559752 0.28327791663 + 1.74297268190 0.27826805092 + 1.75298976628 0.27332100168 + 1.76300685065 0.26843616537 + 1.77302393503 0.26361294528 + 1.78304101941 0.25885075140 + 1.79305810379 0.25414900033 + 1.80307518817 0.24950711524 + 1.81309227255 0.24492452575 + 1.82310935693 0.24040066785 + 1.83312644130 0.23593498381 + 1.84314352568 0.23152692214 + 1.85316061006 0.22717593747 + 1.86317769444 0.22288149049 + 1.87319477882 0.21864304787 + 1.88321186320 0.21446008216 + 1.89322894758 0.21033207179 + 1.90324603196 0.20625850089 + 1.91326311633 0.20223885930 + 1.92328020071 0.19827264248 + 1.93329728509 0.19435935141 + 1.94331436947 0.19049849255 + 1.95333145385 0.18668957775 + 1.96334853823 0.18293212423 + 1.97336562261 0.17922565443 + 1.98338270699 0.17556969603 + 1.99339979136 0.17196378184 + 2.00341687574 0.16840744974 + 2.01343396012 0.16490024263 + 2.02345104450 0.16144170835 + 2.03346812888 0.15803139965 + 2.04348521326 0.15466887408 + 2.05350229764 0.15135369401 + 2.06351938202 0.14808542647 + 2.07353646639 0.14486364320 + 2.08355355077 0.14168792049 + 2.09357063515 0.13855783922 + 2.10358771953 0.13547298474 + 2.11360480391 0.13243294683 + 2.12362188829 0.12943731967 + 2.13363897267 0.12648570177 + 2.14365605704 0.12357769593 + 2.15367314142 0.12071290915 + 2.16369022580 0.11789095264 + 2.17370731018 0.11511144173 + 2.18372439456 0.11237399584 + 2.19374147894 0.10967823843 + 2.20375856332 0.10702379693 + 2.21377564770 0.10441030274 + 2.22379273207 0.10183739112 + 2.23380981645 0.09930470123 + 2.24382690083 0.09681187600 + 2.25384398521 0.09435856215 + 2.26386106959 0.09194441010 + 2.27387815397 0.08956907396 + 2.28389523835 0.08723221150 + 2.29391232273 0.08493348404 + 2.30392940710 0.08267255651 + 2.31394649148 0.08044909731 + 2.32396357586 0.07826277835 + 2.33398066024 0.07611327495 + 2.34399774462 0.07400026587 + 2.35401482900 0.07192343320 + 2.36403191338 0.06988246236 + 2.37404899776 0.06787704207 + 2.38406608213 0.06590686430 + 2.39408316651 0.06397162423 + 2.40410025089 0.06207102023 + 2.41411733527 0.06020475381 + 2.42413441965 0.05837252959 + 2.43415150403 0.05657405529 + 2.44416858841 0.05480904166 + 2.45418567279 0.05307720246 + 2.46420275716 0.05137825444 + 2.47421984154 0.04971191729 + 2.48423692592 0.04807791362 + 2.49425401030 0.04647596893 + 2.50427109468 0.04490581158 + 2.51428817906 0.04336717273 + 2.52430526344 0.04185978636 + 2.53432234781 0.04038338921 + 2.54433943219 0.03893772074 + 2.55435651657 0.03752252314 + 2.56437360095 0.03613754125 + 2.57439068533 0.03478252260 + 2.58440776971 0.03345721729 + 2.59442485409 0.03216137805 + 2.60444193847 0.03089476018 + 2.61445902284 0.02965712149 + 2.62447610722 0.02844822234 + 2.63449319160 0.02726782555 + 2.64451027598 0.02611569640 + 2.65452736036 0.02499160264 + 2.66454444474 0.02389531438 + 2.67456152912 0.02282660415 + 2.68457861350 0.02178524684 + 2.69459569787 0.02077101965 + 2.70461278225 0.01978370212 + 2.71462986663 0.01882307606 + 2.72464695101 0.01788892555 + 2.73466403539 0.01698103691 + 2.74468111977 0.01609919867 + 2.75469820415 0.01524320155 + 2.76471528853 0.01441283847 + 2.77473237290 0.01360790447 + 2.78474945728 0.01282819673 + 2.79476654166 0.01207351452 + 2.80478362604 0.01134365920 + 2.81480071042 0.01063843420 + 2.82481779480 0.00995764499 + 2.83483487918 0.00930109903 + 2.84485196356 0.00866860582 + 2.85486904793 0.00805997681 + 2.86488613231 0.00747502540 + 2.87490321669 0.00691356695 + 2.88492030107 0.00637541872 + 2.89493738545 0.00586039988 + 2.90495446983 0.00536833145 + 2.91497155421 0.00489903634 + 2.92498863858 0.00445233928 + 2.93500572296 0.00402806681 + 2.94502280734 0.00362604729 + 2.95503989172 0.00324611086 + 2.96505697610 0.00288808940 + 2.97507406048 0.00255181656 + 2.98509114486 0.00223712771 + 2.99510822924 0.00194385991 + 3.00512531361 0.00167185194 + 3.01514239799 0.00142094422 + 3.02515948237 0.00119097886 + 3.03517656675 0.00098179959 + 3.04519365113 0.00079325175 + 3.05521073551 0.00062518231 + 3.06522781989 0.00047743980 + 3.07524490427 0.00034987435 + 3.08526198864 0.00024233762 + 3.09527907302 0.00015468283 + 3.10529615740 0.00008676457 + 3.11531324178 0.00003843916 + 3.12533032616 0.00000956450 + 3.13534741054 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input new file mode 100644 index 000000000..9e5e895b0 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input @@ -0,0 +1,41 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 1 +EXX.GridSpacing 0.4 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_out.ref new file mode 100644 index 000000000..826d773d4 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:38 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -14.028830939468913 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0006939243 0.0000000000 -0.0384822038 + force: 2 -0.0006235821 0.0000000000 0.0384957819 + force: 3 0.0538283496 0.0000000000 -0.0297448753 + force: 4 0.0536942132 0.0000000000 0.0296363377 + force: 5 -0.0531308562 0.0000000000 0.0292335571 + force: 6 -0.0530780764 0.0000000000 -0.0291384102 + + force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05454528 Ha/a0 + force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 166.996 MB + + Total run time was: 96.750 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion new file mode 100644 index 000000000..7aaf83636 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion @@ -0,0 +1,6356 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:46 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 3 zetas + Radii: 6.25 4.69 3.17 +n = 2, l = 1, 3 zetas + Radii: 6.25 4.69 3.17 +n = 3, l = 2, 3 zetas, perturbative polarisation shell + Radii: 6.25 4.69 3.17 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 9 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 0 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 470 0.0100040505424008 4.6918997043859934 + 0.00000000000 0.35748914151 + 0.01000405054 0.35772441515 + 0.02000810108 0.35842974637 + 0.03001215163 0.35960366836 + 0.04001620217 0.36124374107 + 0.05002025271 0.36334655832 + 0.06002430325 0.36590775760 + 0.07002835380 0.36892203264 + 0.08003240434 0.37238314870 + 0.09003645488 0.37628396043 + 0.10004050542 0.38061643229 + 0.11004455597 0.38537166149 + 0.12004860651 0.39053990325 + 0.13005265705 0.39611059839 + 0.14005670759 0.40207240304 + 0.15006075814 0.40841322044 + 0.16006480868 0.41512023464 + 0.17006885922 0.42217994603 + 0.18007290976 0.42957820848 + 0.19007696031 0.43730026806 + 0.20008101085 0.44533080308 + 0.21008506139 0.45365396538 + 0.22008911193 0.46225342266 + 0.23009316248 0.47111240180 + 0.24009721302 0.48021373283 + 0.25010126356 0.48953989361 + 0.26010531410 0.49907305489 + 0.27010936464 0.50879512568 + 0.28011341519 0.51868779880 + 0.29011746573 0.52873259636 + 0.30012151627 0.53891091511 + 0.31012556681 0.54920407153 + 0.32012961736 0.55959334640 + 0.33013366790 0.57006002882 + 0.34013771844 0.58058545961 + 0.35014176898 0.59115107371 + 0.36014581953 0.60173844183 + 0.37014987007 0.61232931084 + 0.38015392061 0.62290564316 + 0.39015797115 0.63344965479 + 0.40016202170 0.64394385200 + 0.41016607224 0.65437106660 + 0.42017012278 0.66471448970 + 0.43017417332 0.67495770382 + 0.44017822387 0.68508471342 + 0.45018227441 0.69507997373 + 0.46018632495 0.70492841772 + 0.47019037549 0.71461548144 + 0.48019442604 0.72412712740 + 0.49019847658 0.73344986618 + 0.50020252712 0.74257077610 + 0.51020657766 0.75147752111 + 0.52021062820 0.76015836665 + 0.53021467875 0.76860219376 + 0.54021872929 0.77679851120 + 0.55022277983 0.78473746572 + 0.56022683037 0.79240985055 + 0.57023088092 0.79980711192 + 0.58023493146 0.80692135383 + 0.59023898200 0.81374534110 + 0.60024303254 0.82027250054 + 0.61024708309 0.82649692055 + 0.62025113363 0.83241334892 + 0.63025518417 0.83801718907 + 0.64025923471 0.84330449477 + 0.65026328526 0.84827196321 + 0.66026733580 0.85291692669 + 0.67027138634 0.85723734285 + 0.68027543688 0.86123178361 + 0.69027948743 0.86489942267 + 0.70028353797 0.86824002194 + 0.71028758851 0.87125391670 + 0.72029163905 0.87394199967 + 0.73029568960 0.87630570404 + 0.74029974014 0.87834698553 + 0.75030379068 0.88006830357 + 0.76030784122 0.88147260160 + 0.77031189176 0.88256328661 + 0.78031594231 0.88334420807 + 0.79031999285 0.88381963613 + 0.80032404339 0.88399423931 + 0.81032809393 0.88387306178 + 0.82033214448 0.88346150013 + 0.83033619502 0.88276527992 + 0.84034024556 0.88179043188 + 0.85034429610 0.88054326802 + 0.86034834665 0.87903035757 + 0.87035239719 0.87725850292 + 0.88035644773 0.87523471556 + 0.89036049827 0.87296619222 + 0.90036454882 0.87046029110 + 0.91036859936 0.86772450837 + 0.92037264990 0.86476645506 + 0.93037670044 0.86159383425 + 0.94038075099 0.85821441878 + 0.95038480153 0.85463602944 + 0.96038885207 0.85086651380 + 0.97039290261 0.84691372559 + 0.98039695316 0.84278550487 + 0.99040100370 0.83848965892 + 1.00040505424 0.83403394391 + 1.01040910478 0.82942604745 + 1.02041315532 0.82467357210 + 1.03041720587 0.81978401970 + 1.04042125641 0.81476477679 + 1.05042530695 0.80962310100 + 1.06042935749 0.80436610849 + 1.07043340804 0.79900076248 + 1.08043745858 0.79353386284 + 1.09044150912 0.78797203687 + 1.10044555966 0.78232173111 + 1.11044961021 0.77658920436 + 1.12045366075 0.77078052178 + 1.13045771129 0.76490155022 + 1.14046176183 0.75895795455 + 1.15046581238 0.75295519522 + 1.16046986292 0.74689852688 + 1.17047391346 0.74079299810 + 1.18047796400 0.73464345215 + 1.19048201455 0.72845452877 + 1.20048606509 0.72223066708 + 1.21049011563 0.71597610900 + 1.22049416617 0.70969490747 + 1.23049821672 0.70339093597 + 1.24050226726 0.69706789923 + 1.25050631780 0.69072933840 + 1.26051036834 0.68437863697 + 1.27051441888 0.67801902691 + 1.28051846943 0.67165359427 + 1.29052251997 0.66528528473 + 1.30052657051 0.65891690879 + 1.31053062105 0.65255114696 + 1.32053467160 0.64619055461 + 1.33053872214 0.63983756673 + 1.34054277268 0.63349450251 + 1.35054682322 0.62716356974 + 1.36055087377 0.62084686906 + 1.37055492431 0.61454639807 + 1.38055897485 0.60826405525 + 1.39056302539 0.60200164381 + 1.40056707594 0.59576087535 + 1.41057112648 0.58954337337 + 1.42057517702 0.58335067674 + 1.43057922756 0.57718424296 + 1.44058327811 0.57104545134 + 1.45058732865 0.56493560603 + 1.46059137919 0.55885593901 + 1.47059542973 0.55280761292 + 1.48059948028 0.54679172378 + 1.49060353082 0.54080930365 + 1.50060758136 0.53486132317 + 1.51061163190 0.52894869399 + 1.52061568244 0.52307227115 + 1.53061973299 0.51723285537 + 1.54062378353 0.51143119520 + 1.55062783407 0.50566798915 + 1.56063188461 0.49994388776 + 1.57063593516 0.49425949551 + 1.58063998570 0.48861537271 + 1.59064403624 0.48301203737 + 1.60064808678 0.47744996688 + 1.61065213733 0.47192959976 + 1.62065618787 0.46645133722 + 1.63066023841 0.46101554481 + 1.64066428895 0.45562255382 + 1.65066833950 0.45027266283 + 1.66067239004 0.44496613902 + 1.67067644058 0.43970321959 + 1.68068049112 0.43448411298 + 1.69068454167 0.42930900020 + 1.70068859221 0.42417803595 + 1.71069264275 0.41909134980 + 1.72069669329 0.41404904731 + 1.73070074384 0.40905121111 + 1.74070479438 0.40409790190 + 1.75070884492 0.39918915945 + 1.76071289546 0.39432500355 + 1.77071694600 0.38950543493 + 1.78072099655 0.38473043615 + 1.79072504709 0.37999997241 + 1.80072909763 0.37531399241 + 1.81073314817 0.37067242912 + 1.82073719872 0.36607520052 + 1.83074124926 0.36152221033 + 1.84074529980 0.35701334872 + 1.85074935034 0.35254849296 + 1.86075340089 0.34812750808 + 1.87075745143 0.34375024749 + 1.88076150197 0.33941655355 + 1.89076555251 0.33512625819 + 1.90076960306 0.33087918339 + 1.91077365360 0.32667514180 + 1.92077770414 0.32251393715 + 1.93078175468 0.31839536481 + 1.94078580523 0.31431921223 + 1.95078985577 0.31028525937 + 1.96079390631 0.30629327918 + 1.97079795685 0.30234303798 + 1.98080200740 0.29843429587 + 1.99080605794 0.29456680708 + 2.00081010848 0.29074032041 + 2.01081415902 0.28695457950 + 2.02081820956 0.28320932324 + 2.03082226011 0.27950428603 + 2.04082631065 0.27583919813 + 2.05083036119 0.27221378595 + 2.06083441173 0.26862777234 + 2.07083846228 0.26508087685 + 2.08084251282 0.26157281601 + 2.09084656336 0.25810330356 + 2.10085061390 0.25467205074 + 2.11085466445 0.25127876643 + 2.12085871499 0.24792315749 + 2.13086276553 0.24460492886 + 2.14086681607 0.24132378384 + 2.15087086662 0.23807942426 + 2.16087491716 0.23487155066 + 2.17087896770 0.23169986246 + 2.18088301824 0.22856405815 + 2.19088706879 0.22546383547 + 2.20089111933 0.22239889151 + 2.21089516987 0.21936892290 + 2.22089922041 0.21637362596 + 2.23090327096 0.21341269679 + 2.24090732150 0.21048583145 + 2.25091137204 0.20759272606 + 2.26091542258 0.20473307691 + 2.27091947312 0.20190658061 + 2.28092352367 0.19911293415 + 2.29092757421 0.19635183501 + 2.30093162475 0.19362298131 + 2.31093567529 0.19092607184 + 2.32093972584 0.18826080618 + 2.33094377638 0.18562688477 + 2.34094782692 0.18302400901 + 2.35095187746 0.18045188131 + 2.36095592801 0.17791020519 + 2.37095997855 0.17539868532 + 2.38096402909 0.17291702761 + 2.39096807963 0.17046493926 + 2.40097213018 0.16804212881 + 2.41097618072 0.16564830622 + 2.42098023126 0.16328318290 + 2.43098428180 0.16094647176 + 2.44098833235 0.15863788726 + 2.45099238289 0.15635714548 + 2.46099643343 0.15410396412 + 2.47100048397 0.15187806255 + 2.48100453452 0.14967916186 + 2.49100858506 0.14750698491 + 2.50101263560 0.14536125630 + 2.51101668614 0.14324170246 + 2.52102073669 0.14114805167 + 2.53102478723 0.13908003404 + 2.54102883777 0.13703738160 + 2.55103288831 0.13501982827 + 2.56103693885 0.13302710990 + 2.57104098940 0.13105896430 + 2.58104503994 0.12911513125 + 2.59104909048 0.12719535249 + 2.60105314102 0.12529937177 + 2.61105719157 0.12342693486 + 2.62106124211 0.12157778954 + 2.63106529265 0.11975168561 + 2.64106934319 0.11794837494 + 2.65107339374 0.11616761143 + 2.66107744428 0.11440915104 + 2.67108149482 0.11267275179 + 2.68108554536 0.11095817377 + 2.69108959591 0.10926517914 + 2.70109364645 0.10759353213 + 2.71109769699 0.10594299904 + 2.72110174753 0.10431334827 + 2.73110579808 0.10270435027 + 2.74110984862 0.10111577758 + 2.75111389916 0.09954740481 + 2.76111794970 0.09799900864 + 2.77112200025 0.09647036783 + 2.78112605079 0.09496126320 + 2.79113010133 0.09347147762 + 2.80113415187 0.09200079604 + 2.81113820241 0.09054900546 + 2.82114225296 0.08911589490 + 2.83114630350 0.08770125546 + 2.84115035404 0.08630488024 + 2.85115440458 0.08492656438 + 2.86115845513 0.08356610505 + 2.87116250567 0.08222330140 + 2.88116655621 0.08089795461 + 2.89117060675 0.07958986785 + 2.90117465730 0.07829884625 + 2.91117870784 0.07702469694 + 2.92118275838 0.07576722900 + 2.93118680892 0.07452625346 + 2.94119085947 0.07330158331 + 2.95119491001 0.07209303346 + 2.96119896055 0.07090042073 + 2.97120301109 0.06972356386 + 2.98120706164 0.06856228350 + 2.99121111218 0.06741640215 + 3.00121516272 0.06628574423 + 3.01121921326 0.06517013597 + 3.02122326381 0.06406940548 + 3.03122731435 0.06298338271 + 3.04123136489 0.06191189941 + 3.05123541543 0.06085478915 + 3.06123946597 0.05981188729 + 3.07124351652 0.05878303099 + 3.08124756706 0.05776805917 + 3.09125161760 0.05676681249 + 3.10125566814 0.05577913337 + 3.11125971869 0.05480486596 + 3.12126376923 0.05384385612 + 3.13126781977 0.05289595140 + 3.14127187031 0.05196100106 + 3.15127592086 0.05103885601 + 3.16127997140 0.05012936883 + 3.17128402194 0.04923239375 + 3.18128807248 0.04834778662 + 3.19129212303 0.04747540490 + 3.20129617357 0.04661510768 + 3.21130022411 0.04576675561 + 3.22130427465 0.04493021092 + 3.23130832520 0.04410533741 + 3.24131237574 0.04329200042 + 3.25131642628 0.04249006682 + 3.26132047682 0.04169940499 + 3.27132452737 0.04091988483 + 3.28132857791 0.04015137771 + 3.29133262845 0.03939375647 + 3.30133667899 0.03864689545 + 3.31134072953 0.03791067039 + 3.32134478008 0.03718495848 + 3.33134883062 0.03646963833 + 3.34135288116 0.03576458996 + 3.35135693170 0.03506969476 + 3.36136098225 0.03438483552 + 3.37136503279 0.03370989637 + 3.38136908333 0.03304476281 + 3.39137313387 0.03238932166 + 3.40137718442 0.03174346106 + 3.41138123496 0.03110707047 + 3.42138528550 0.03048004064 + 3.43138933604 0.02986226359 + 3.44139338659 0.02925363262 + 3.45139743713 0.02865404228 + 3.46140148767 0.02806338836 + 3.47140553821 0.02748156787 + 3.48140958876 0.02690847906 + 3.49141363930 0.02634402134 + 3.50141768984 0.02578809536 + 3.51142174038 0.02524060290 + 3.52142579093 0.02470144692 + 3.53142984147 0.02417053154 + 3.54143389201 0.02364776201 + 3.55143794255 0.02313304471 + 3.56144199309 0.02262628712 + 3.57144604364 0.02212739783 + 3.58145009418 0.02163628651 + 3.59145414472 0.02115286394 + 3.60145819526 0.02067704191 + 3.61146224581 0.02020873331 + 3.62146629635 0.01974785205 + 3.63147034689 0.01929431307 + 3.64147439743 0.01884803232 + 3.65147844798 0.01840892677 + 3.66148249852 0.01797691438 + 3.67148654906 0.01755191409 + 3.68149059960 0.01713384582 + 3.69149465015 0.01672263043 + 3.70149870069 0.01631818976 + 3.71150275123 0.01592044656 + 3.72150680177 0.01552932453 + 3.73151085232 0.01514474828 + 3.74151490286 0.01476664331 + 3.75151895340 0.01439493605 + 3.76152300394 0.01402955378 + 3.77152705449 0.01367042467 + 3.78153110503 0.01331747777 + 3.79153515557 0.01297064296 + 3.80153920611 0.01262985097 + 3.81154325665 0.01229503339 + 3.82154730720 0.01196612260 + 3.83155135774 0.01164305182 + 3.84155540828 0.01132575505 + 3.85155945882 0.01101416712 + 3.86156350937 0.01070822362 + 3.87156755991 0.01040786092 + 3.88157161045 0.01011301617 + 3.89157566099 0.00982362728 + 3.90157971154 0.00953963289 + 3.91158376208 0.00926097239 + 3.92158781262 0.00898758592 + 3.93159186316 0.00871941431 + 3.94159591371 0.00845639913 + 3.95159996425 0.00819848265 + 3.96160401479 0.00794560782 + 3.97160806533 0.00769771831 + 3.98161211588 0.00745475844 + 3.99161616642 0.00721667323 + 4.00162021696 0.00698340834 + 4.01162426750 0.00675491009 + 4.02162831805 0.00653112546 + 4.03163236859 0.00631200206 + 4.04163641913 0.00609748814 + 4.05164046967 0.00588753257 + 4.06164452021 0.00568208484 + 4.07164857076 0.00548109504 + 4.08165262130 0.00528451386 + 4.09165667184 0.00509229262 + 4.10166072238 0.00490438317 + 4.11166477293 0.00472073799 + 4.12166882347 0.00454131011 + 4.13167287401 0.00436605312 + 4.14167692455 0.00419492119 + 4.15168097510 0.00402786902 + 4.16168502564 0.00386485188 + 4.17168907618 0.00370582555 + 4.18169312672 0.00355074636 + 4.19169717727 0.00339957117 + 4.20170122781 0.00325225734 + 4.21170527835 0.00310876276 + 4.22170932889 0.00296904582 + 4.23171337944 0.00283306540 + 4.24171742998 0.00270078089 + 4.25172148052 0.00257215216 + 4.26172553106 0.00244713956 + 4.27172958161 0.00232570391 + 4.28173363215 0.00220780653 + 4.29173768269 0.00209340916 + 4.30174173323 0.00198247403 + 4.31174578377 0.00187496381 + 4.32174983432 0.00177084161 + 4.33175388486 0.00167007100 + 4.34175793540 0.00157261597 + 4.35176198594 0.00147844096 + 4.36176603649 0.00138751079 + 4.37177008703 0.00129979076 + 4.38177413757 0.00121524655 + 4.39177818811 0.00113384424 + 4.40178223866 0.00105555034 + 4.41178628920 0.00098033174 + 4.42179033974 0.00090815575 + 4.43179439028 0.00083899003 + 4.44179844083 0.00077280265 + 4.45180249137 0.00070956206 + 4.46180654191 0.00064923709 + 4.47181059245 0.00059179691 + 4.48181464300 0.00053721109 + 4.49181869354 0.00048544954 + 4.50182274408 0.00043648253 + 4.51182679462 0.00039028070 + 4.52183084517 0.00034681501 + 4.53183489571 0.00030605678 + 4.54183894625 0.00026797767 + 4.55184299679 0.00023254967 + 4.56184704733 0.00019974509 + 4.57185109788 0.00016953658 + 4.58185514842 0.00014189712 + 4.59185919896 0.00011679999 + 4.60186324950 0.00009421879 + 4.61186730005 0.00007412744 + 4.62187135059 0.00005650016 + 4.63187540113 0.00004131146 + 4.64187945167 0.00002853607 + 4.65188350222 0.00001814909 + 4.66188755276 0.00001012606 + 4.67189160330 0.00000444275 + 4.68189565384 0.00000107527 + 4.69189970439 0.00000000000 + 0 2 3 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 0.24219236097 + 0.01001624006 0.24253943247 + 0.02003248012 0.24357992712 + 0.03004872017 0.24531168886 + 0.04006496023 0.24773113109 + 0.05008120029 0.25083324710 + 0.06009744035 0.25461162454 + 0.07011368041 0.25905846400 + 0.08012992046 0.26416460142 + 0.09014616052 0.26991953448 + 0.10016240058 0.27631145273 + 0.11017864064 0.28332727126 + 0.12019488070 0.29095266804 + 0.13021112075 0.29917212448 + 0.14022736081 0.30796896923 + 0.15024360087 0.31732542506 + 0.16025984093 0.32722265843 + 0.17027608099 0.33764083187 + 0.18029232104 0.34855915870 + 0.19030856110 0.35995595998 + 0.20032480116 0.37180872357 + 0.21034104122 0.38409416486 + 0.22035728128 0.39678828918 + 0.23037352134 0.40986645549 + 0.24038976139 0.42330344119 + 0.25040600145 0.43707350787 + 0.26042224151 0.45115046762 + 0.27043848157 0.46550774988 + 0.28045472163 0.48011846838 + 0.29047096168 0.49495548815 + 0.30048720174 0.50999149222 + 0.31050344180 0.52519904794 + 0.32051968186 0.54055067256 + 0.33053592192 0.55601889804 + 0.34055216197 0.57157633475 + 0.35056840203 0.58719573397 + 0.36058464209 0.60285004895 + 0.37060088215 0.61851249446 + 0.38061712221 0.63415660457 + 0.39063336226 0.64975628855 + 0.40064960232 0.66528588483 + 0.41066584238 0.68072021273 + 0.42068208244 0.69603462206 + 0.43069832250 0.71120504028 + 0.44071456255 0.72620801730 + 0.45073080261 0.74102076772 + 0.46074704267 0.75562121049 + 0.47076328273 0.76998800597 + 0.48077952279 0.78410059022 + 0.49079576284 0.79793920663 + 0.50081200290 0.81148493476 + 0.51082824296 0.82471971644 + 0.52084448302 0.83762637896 + 0.53086072308 0.85018865572 + 0.54087696313 0.86239120380 + 0.55089320319 0.87421961900 + 0.56090944325 0.88566044804 + 0.57092568331 0.89670119809 + 0.58094192337 0.90733034358 + 0.59095816342 0.91753733042 + 0.60097440348 0.92731257771 + 0.61099064354 0.93664747679 + 0.62100688360 0.94553438796 + 0.63102312366 0.95396663477 + 0.64103936371 0.96193849596 + 0.65105560377 0.96944519524 + 0.66107184383 0.97648288878 + 0.67108808389 0.98304865075 + 0.68110432395 0.98914045684 + 0.69112056401 0.99475716575 + 0.70113680406 0.99989849904 + 0.71115304412 1.00456501916 + 0.72116928418 1.00875810589 + 0.73118552424 1.01247993119 + 0.74120176430 1.01573343278 + 0.75121800435 1.01852228621 + 0.76123424441 1.02085087579 + 0.77125048447 1.02272426451 + 0.78126672453 1.02414816273 + 0.79128296459 1.02512889619 + 0.80129920464 1.02567337303 + 0.81131544470 1.02578905029 + 0.82133168476 1.02548389972 + 0.83134792482 1.02476637317 + 0.84136416488 1.02364536755 + 0.85138040493 1.02213018970 + 0.86139664499 1.02023052087 + 0.87141288505 1.01795638142 + 0.88142912511 1.01531809535 + 0.89144536517 1.01232625525 + 0.90146160522 1.00899168732 + 0.91147784528 1.00532541684 + 0.92149408534 1.00133863424 + 0.93151032540 0.99704266160 + 0.94152656546 0.99244891987 + 0.95154280551 0.98756889694 + 0.96155904557 0.98241411654 + 0.97157528563 0.97699610800 + 0.98159152569 0.97132637725 + 0.99160776575 0.96541637877 + 1.00162400580 0.95927748878 + 1.01164024586 0.95292097975 + 1.02165648592 0.94635799621 + 1.03167272598 0.93959953198 + 1.04168896604 0.93265640878 + 1.05170520609 0.92553925649 + 1.06172144615 0.91825849477 + 1.07173768621 0.91082431646 + 1.08175392627 0.90324667243 + 1.09177016633 0.89553525824 + 1.10178640638 0.88769950229 + 1.11180264644 0.87974855577 + 1.12181888650 0.87169128425 + 1.13183512656 0.86353626094 + 1.14185136662 0.85529176157 + 1.15186760668 0.84696576106 + 1.16188384673 0.83856593164 + 1.17190008679 0.83009964268 + 1.18191632685 0.82157396209 + 1.19193256691 0.81299565911 + 1.20194880697 0.80437120869 + 1.21196504702 0.79570679718 + 1.22198128708 0.78700833521 + 1.23199752714 0.77828147195 + 1.24201376720 0.76953161021 + 1.25203000726 0.76076391329 + 1.26204624731 0.75198331432 + 1.27206248737 0.74319452492 + 1.28207872743 0.73440204351 + 1.29209496749 0.72561016335 + 1.30211120755 0.71682298025 + 1.31212744760 0.70804440005 + 1.32214368766 0.69927814577 + 1.33215992772 0.69052776460 + 1.34217616778 0.68179663455 + 1.35219240784 0.67308797092 + 1.36220864789 0.66440483249 + 1.37222488795 0.65575012756 + 1.38224112801 0.64712661970 + 1.39225736807 0.63853693332 + 1.40227360813 0.62998355908 + 1.41228984818 0.62146885900 + 1.42230608824 0.61299507153 + 1.43232232830 0.60456431635 + 1.44233856836 0.59617859896 + 1.45235480842 0.58783981521 + 1.46237104847 0.57954975554 + 1.47238728853 0.57131010923 + 1.48240352859 0.56312246833 + 1.49241976865 0.55498833156 + 1.50243600871 0.54690910798 + 1.51245224876 0.53888612063 + 1.52246848882 0.53092060994 + 1.53248472888 0.52301373706 + 1.54250096894 0.51516658710 + 1.55251720900 0.50738017216 + 1.56253344906 0.49965543435 + 1.57254968911 0.49199324863 + 1.58256592917 0.48439442557 + 1.59258216923 0.47685971401 + 1.60259840929 0.46938980362 + 1.61261464935 0.46198532736 + 1.62263088940 0.45464686386 + 1.63264712946 0.44737493969 + 1.64266336952 0.44017003158 + 1.65267960958 0.43303256851 + 1.66269584964 0.42596293379 + 1.67271208969 0.41896146696 + 1.68272832975 0.41202846575 + 1.69274456981 0.40516418785 + 1.70276080987 0.39836885267 + 1.71277704993 0.39164264305 + 1.72279328998 0.38498570683 + 1.73280953004 0.37839815847 + 1.74282577010 0.37188008051 + 1.75284201016 0.36543152501 + 1.76285825022 0.35905251498 + 1.77287449027 0.35274304568 + 1.78289073033 0.34650308590 + 1.79290697039 0.34033257924 + 1.80292321045 0.33423144527 + 1.81293945051 0.32819958065 + 1.82295569056 0.32223686027 + 1.83297193062 0.31634313832 + 1.84298817068 0.31051824924 + 1.85300441074 0.30476200875 + 1.86302065080 0.29907421480 + 1.87303689085 0.29345464842 + 1.88305313091 0.28790307464 + 1.89306937097 0.28241924329 + 1.90308561103 0.27700288982 + 1.91310185109 0.27165373607 + 1.92311809114 0.26637149100 + 1.93313433120 0.26115585140 + 1.94315057126 0.25600650258 + 1.95316681132 0.25092311904 + 1.96318305138 0.24590536505 + 1.97319929143 0.24095289533 + 1.98321553149 0.23606535556 + 1.99323177155 0.23124238296 + 2.00324801161 0.22648360685 + 2.01326425167 0.22178864913 + 2.02328049173 0.21715712480 + 2.03329673178 0.21258864239 + 2.04331297184 0.20808280447 + 2.05332921190 0.20363920804 + 2.06334545196 0.19925744495 + 2.07336169202 0.19493710234 + 2.08337793207 0.19067776297 + 2.09339417213 0.18647900561 + 2.10341041219 0.18234040542 + 2.11342665225 0.17826153421 + 2.12344289231 0.17424196086 + 2.13345913236 0.17028125155 + 2.14347537242 0.16637897010 + 2.15349161248 0.16253467823 + 2.16350785254 0.15874793585 + 2.17352409260 0.15501830130 + 2.18354033265 0.15134533161 + 2.19355657271 0.14772858273 + 2.20357281277 0.14416760978 + 2.21358905283 0.14066196722 + 2.22360529289 0.13721120910 + 2.23362153294 0.13381488924 + 2.24363777300 0.13047256142 + 2.25365401306 0.12718377956 + 2.26367025312 0.12394809789 + 2.27368649318 0.12076507112 + 2.28370273323 0.11763425459 + 2.29371897329 0.11455520443 + 2.30373521335 0.11152747768 + 2.31375145341 0.10855063243 + 2.32376769347 0.10562422800 + 2.33378393352 0.10274782497 + 2.34380017358 0.09992098536 + 2.35381641364 0.09714327274 + 2.36383265370 0.09441425231 + 2.37384889376 0.09173349101 + 2.38386513381 0.08910055760 + 2.39388137387 0.08651502279 + 2.40389761393 0.08397645928 + 2.41391385399 0.08148444185 + 2.42393009405 0.07903854748 + 2.43394633411 0.07663835533 + 2.44396257416 0.07428344691 + 2.45397881422 0.07197340607 + 2.46399505428 0.06970781909 + 2.47401129434 0.06748627473 + 2.48402753440 0.06530836429 + 2.49404377445 0.06317368164 + 2.50406001451 0.06108182330 + 2.51407625457 0.05903238845 + 2.52409249463 0.05702497897 + 2.53410873469 0.05505919950 + 2.54412497474 0.05313465749 + 2.55414121480 0.05125096316 + 2.56415745486 0.04940772960 + 2.57417369492 0.04760457279 + 2.58418993498 0.04584111157 + 2.59420617503 0.04411696773 + 2.60422241509 0.04243176600 + 2.61423865515 0.04078513404 + 2.62425489521 0.03917670253 + 2.63427113527 0.03760610511 + 2.64428737532 0.03607297844 + 2.65430361538 0.03457696218 + 2.66431985544 0.03311769903 + 2.67433609550 0.03169483472 + 2.68435233556 0.03030801801 + 2.69436857561 0.02895690072 + 2.70438481567 0.02764113771 + 2.71440105573 0.02636038689 + 2.72441729579 0.02511430923 + 2.73443353585 0.02390256874 + 2.74444977590 0.02272483249 + 2.75446601596 0.02158077060 + 2.76448225602 0.02047005623 + 2.77449849608 0.01939236557 + 2.78451473614 0.01834737788 + 2.79453097619 0.01733477542 + 2.80454721625 0.01635424347 + 2.81456345631 0.01540547034 + 2.82457969637 0.01448814734 + 2.83459593643 0.01360196878 + 2.84461217648 0.01274663194 + 2.85462841654 0.01192183709 + 2.86464465660 0.01112728747 + 2.87466089666 0.01036268923 + 2.88467713672 0.00962775151 + 2.89469337678 0.00892218635 + 2.90470961683 0.00824570869 + 2.91472585689 0.00759803638 + 2.92474209695 0.00697889015 + 2.93475833701 0.00638799360 + 2.94477457707 0.00582507316 + 2.95479081712 0.00528985811 + 2.96480705718 0.00478208055 + 2.97482329724 0.00430147536 + 2.98483953730 0.00384778022 + 2.99485577736 0.00342073557 + 3.00487201741 0.00302008459 + 3.01488825747 0.00264557321 + 3.02490449753 0.00229695003 + 3.03492073759 0.00197396637 + 3.04493697765 0.00167637623 + 3.05495321770 0.00140393623 + 3.06496945776 0.00115640564 + 3.07498569782 0.00093354636 + 3.08500193788 0.00073512286 + 3.09501817794 0.00056090218 + 3.10503441799 0.00041065394 + 3.11505065805 0.00028415027 + 3.12506689811 0.00018116581 + 3.13508313817 0.00010147756 + 3.14509937823 0.00004486523 + 3.15511561828 0.00001111112 + 3.16513185834 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 470 0.0100040505424008 4.6918997043859934 + 0.00000000000 3.15851173044 + 0.01000405054 3.15791391930 + 0.02000810108 3.15612121600 + 0.03001215163 3.15313582237 + 0.04001620217 3.14896140735 + 0.05002025271 3.14360310683 + 0.06002430325 3.13706752304 + 0.07002835380 3.12936272346 + 0.08003240434 3.12049823889 + 0.09003645488 3.11048506068 + 0.10004050542 3.09933563655 + 0.11004455597 3.08706386495 + 0.12004860651 3.07368508737 + 0.13005265705 3.05921607848 + 0.14005670759 3.04367503348 + 0.15006075814 3.02708155257 + 0.16006480868 3.00945662189 + 0.17006885922 2.99082259084 + 0.18007290976 2.97120314534 + 0.19007696031 2.95062327667 + 0.20008101085 2.92910924585 + 0.21008506139 2.90668854314 + 0.22008911193 2.88338984260 + 0.23009316248 2.85924295160 + 0.24009721302 2.83427875525 + 0.25010126356 2.80852915566 + 0.26010531410 2.78202700631 + 0.27010936464 2.75480604140 + 0.28011341519 2.72690080068 + 0.29011746573 2.69834654977 + 0.30012151627 2.66917919646 + 0.31012556681 2.63943520338 + 0.32012961736 2.60915149734 + 0.33013366790 2.57836537601 + 0.34013771844 2.54711441236 + 0.35014176898 2.51543635745 + 0.36014581953 2.48336904225 + 0.37014987007 2.45095027898 + 0.38015392061 2.41821776275 + 0.39015797115 2.38520897402 + 0.40016202170 2.35196108265 + 0.41016607224 2.31851085400 + 0.42017012278 2.28489455795 + 0.43017417332 2.25114788112 + 0.44017822387 2.21730584311 + 0.45018227441 2.18340271711 + 0.46018632495 2.14947195544 + 0.47019037549 2.11554612036 + 0.48019442604 2.08165682056 + 0.49019847658 2.04783465360 + 0.50020252712 2.01410915458 + 0.51020657766 1.98050875109 + 0.52021062820 1.94706072468 + 0.53021467875 1.91379117882 + 0.54021872929 1.88072501328 + 0.55022277983 1.84788590488 + 0.56022683037 1.81529629449 + 0.57023088092 1.78297737996 + 0.58023493146 1.75094911479 + 0.59023898200 1.71923021226 + 0.60024303254 1.68783815451 + 0.61024708309 1.65678920643 + 0.62025113363 1.62609843368 + 0.63025518417 1.59577972452 + 0.64025923471 1.56584581513 + 0.65026328526 1.53630831763 + 0.66026733580 1.50717775065 + 0.67027138634 1.47846357186 + 0.68027543688 1.45017421204 + 0.69027948743 1.42231711018 + 0.70028353797 1.39489874938 + 0.71028758851 1.36792469307 + 0.72029163905 1.34139962117 + 0.73029568960 1.31532736604 + 0.74029974014 1.28971094782 + 0.75030379068 1.26455260899 + 0.76030784122 1.23985384800 + 0.77031189176 1.21561545184 + 0.78031594231 1.19183752736 + 0.79031999285 1.16851953147 + 0.80032404339 1.14566030002 + 0.81032809393 1.12325807555 + 0.82033214448 1.10131053387 + 0.83033619502 1.07981480958 + 0.84034024556 1.05876752069 + 0.85034429610 1.03816479245 + 0.86034834665 1.01800228052 + 0.87035239719 0.99827519365 + 0.88035644773 0.97897831615 + 0.89036049827 0.96010603012 + 0.90036454882 0.94165233777 + 0.91036859936 0.92361088397 + 0.92037264990 0.90597497908 + 0.93037670044 0.88873762230 + 0.94038075099 0.87189152557 + 0.95038480153 0.85542913816 + 0.96038885207 0.83934267197 + 0.97039290261 0.82362412757 + 0.98039695316 0.80826532100 + 0.99040100370 0.79325791130 + 1.00040505424 0.77859342871 + 1.01040910478 0.76426330334 + 1.02041315532 0.75025889449 + 1.03041720587 0.73657152007 + 1.04042125641 0.72319248628 + 1.05042530695 0.71011311719 + 1.06042935749 0.69732478412 + 1.07043340804 0.68481893448 + 1.08043745858 0.67258711989 + 1.09044150912 0.66062102348 + 1.10044555966 0.64891248585 + 1.11044961021 0.63745352973 + 1.12045366075 0.62623638292 + 1.13045771129 0.61525349941 + 1.14046176183 0.60449757848 + 1.15046581238 0.59396158144 + 1.16046986292 0.58363874608 + 1.17047391346 0.57352259854 + 1.18047796400 0.56360696255 + 1.19048201455 0.55388596592 + 1.20048606509 0.54435404432 + 1.21049011563 0.53500594223 + 1.22049416617 0.52583671119 + 1.23049821672 0.51684170537 + 1.24050226726 0.50801657419 + 1.25050631780 0.49935725337 + 1.26051036834 0.49085995268 + 1.27051441888 0.48252114347 + 1.28051846943 0.47433747666 + 1.29052251997 0.46630572170 + 1.30052657051 0.45842271036 + 1.31053062105 0.45068534890 + 1.32053467160 0.44309061803 + 1.33053872214 0.43563556825 + 1.34054277268 0.42831731817 + 1.35054682322 0.42113305288 + 1.36055087377 0.41408002214 + 1.37055492431 0.40715553878 + 1.38055897485 0.40035697701 + 1.39056302539 0.39368177088 + 1.40056707594 0.38712741270 + 1.41057112648 0.38069145158 + 1.42057517702 0.37437149201 + 1.43057922756 0.36816519245 + 1.44058327811 0.36207026396 + 1.45058732865 0.35608446893 + 1.46059137919 0.35020561973 + 1.47059542973 0.34443157755 + 1.48059948028 0.33876025117 + 1.49060353082 0.33318959577 + 1.50060758136 0.32771761181 + 1.51061163190 0.32234234395 + 1.52061568244 0.31706187992 + 1.53061973299 0.31187434954 + 1.54062378353 0.30677792366 + 1.55062783407 0.30177081318 + 1.56063188461 0.29685126810 + 1.57063593516 0.29201757659 + 1.58063998570 0.28726806404 + 1.59064403624 0.28260109223 + 1.60064808678 0.27801505841 + 1.61065213733 0.27350839451 + 1.62065618787 0.26907956628 + 1.63066023841 0.26472707251 + 1.64066428895 0.26044944425 + 1.65066833950 0.25624524406 + 1.66067239004 0.25211306526 + 1.67067644058 0.24805153122 + 1.68068049112 0.24405929466 + 1.69068454167 0.24013503693 + 1.70068859221 0.23627746742 + 1.71069264275 0.23248532283 + 1.72069669329 0.22875736659 + 1.73070074384 0.22509238823 + 1.74070479438 0.22148920275 + 1.75070884492 0.21794665007 + 1.76071289546 0.21446359446 + 1.77071694600 0.21103892394 + 1.78072099655 0.20767154976 + 1.79072504709 0.20436040589 + 1.80072909763 0.20110444847 + 1.81073314817 0.19790265532 + 1.82073719872 0.19475402543 + 1.83074124926 0.19165757850 + 1.84074529980 0.18861235448 + 1.85074935034 0.18561741306 + 1.86075340089 0.18267183329 + 1.87075745143 0.17977471308 + 1.88076150197 0.17692516885 + 1.89076555251 0.17412233502 + 1.90076960306 0.17136536370 + 1.91077365360 0.16865342422 + 1.92077770414 0.16598570280 + 1.93078175468 0.16336140212 + 1.94078580523 0.16077974101 + 1.95078985577 0.15823995404 + 1.96079390631 0.15574129119 + 1.97079795685 0.15328301754 + 1.98080200740 0.15086441287 + 1.99080605794 0.14848477140 + 2.00081010848 0.14614340141 + 2.01081415902 0.14383962499 + 2.02081820956 0.14157277769 + 2.03082226011 0.13934220826 + 2.04082631065 0.13714727833 + 2.05083036119 0.13498736215 + 2.06083441173 0.13286184630 + 2.07083846228 0.13077012944 + 2.08084251282 0.12871162201 + 2.09084656336 0.12668574602 + 2.10085061390 0.12469193477 + 2.11085466445 0.12272963262 + 2.12085871499 0.12079829474 + 2.13086276553 0.11889738688 + 2.14086681607 0.11702638514 + 2.15087086662 0.11518477575 + 2.16087491716 0.11337205488 + 2.17087896770 0.11158772836 + 2.18088301824 0.10983131154 + 2.19088706879 0.10810232907 + 2.20089111933 0.10640031468 + 2.21089516987 0.10472481099 + 2.22089922041 0.10307536935 + 2.23090327096 0.10145154963 + 2.24090732150 0.09985292006 + 2.25091137204 0.09827905703 + 2.26091542258 0.09672954493 + 2.27091947312 0.09520397599 + 2.28092352367 0.09370195009 + 2.29092757421 0.09222307465 + 2.30093162475 0.09076696441 + 2.31093567529 0.08933324131 + 2.32093972584 0.08792153437 + 2.33094377638 0.08653147947 + 2.34094782692 0.08516271929 + 2.35095187746 0.08381490309 + 2.36095592801 0.08248768665 + 2.37095997855 0.08118073207 + 2.38096402909 0.07989370770 + 2.39096807963 0.07862628795 + 2.40097213018 0.07737815322 + 2.41097618072 0.07614898975 + 2.42098023126 0.07493848951 + 2.43098428180 0.07374635008 + 2.44098833235 0.07257227454 + 2.45099238289 0.07141597135 + 2.46099643343 0.07027715424 + 2.47100048397 0.06915554215 + 2.48100453452 0.06805085903 + 2.49100858506 0.06696283385 + 2.50101263560 0.06589120042 + 2.51101668614 0.06483569733 + 2.52102073669 0.06379606782 + 2.53102478723 0.06277205975 + 2.54102883777 0.06176342545 + 2.55103288831 0.06076992165 + 2.56103693885 0.05979130942 + 2.57104098940 0.05882735402 + 2.58104503994 0.05787782490 + 2.59104909048 0.05694249554 + 2.60105314102 0.05602114345 + 2.61105719157 0.05511355000 + 2.62106124211 0.05421950044 + 2.63106529265 0.05333878374 + 2.64106934319 0.05247119258 + 2.65107339374 0.05161652325 + 2.66107744428 0.05077457558 + 2.67108149482 0.04994515288 + 2.68108554536 0.04912806188 + 2.69108959591 0.04832311263 + 2.70109364645 0.04753011848 + 2.71109769699 0.04674889600 + 2.72110174753 0.04597926491 + 2.73110579808 0.04522104803 + 2.74110984862 0.04447407120 + 2.75111389916 0.04373816328 + 2.76111794970 0.04301315602 + 2.77112200025 0.04229888406 + 2.78112605079 0.04159518484 + 2.79113010133 0.04090189857 + 2.80113415187 0.04021886817 + 2.81113820241 0.03954593923 + 2.82114225296 0.03888295994 + 2.83114630350 0.03822978105 + 2.84115035404 0.03758625583 + 2.85115440458 0.03695224002 + 2.86115845513 0.03632759179 + 2.87116250567 0.03571217166 + 2.88116655621 0.03510584251 + 2.89117060675 0.03450846952 + 2.90117465730 0.03391992008 + 2.91117870784 0.03334006382 + 2.92118275838 0.03276877253 + 2.93118680892 0.03220592013 + 2.94119085947 0.03165138261 + 2.95119491001 0.03110503805 + 2.96119896055 0.03056676652 + 2.97120301109 0.03003645005 + 2.98120706164 0.02951397266 + 2.99121111218 0.02899922022 + 3.00121516272 0.02849208053 + 3.01121921326 0.02799244318 + 3.02122326381 0.02750019960 + 3.03122731435 0.02701524298 + 3.04123136489 0.02653746825 + 3.05123541543 0.02606677206 + 3.06123946597 0.02560305273 + 3.07124351652 0.02514621024 + 3.08124756706 0.02469614619 + 3.09125161760 0.02425276376 + 3.10125566814 0.02381596771 + 3.11125971869 0.02338566434 + 3.12126376923 0.02296176144 + 3.13126781977 0.02254416831 + 3.14127187031 0.02213279567 + 3.15127592086 0.02172755572 + 3.16127997140 0.02132836202 + 3.17128402194 0.02093512955 + 3.18128807248 0.02054777461 + 3.19129212303 0.02016621487 + 3.20129617357 0.01979036929 + 3.21130022411 0.01942015813 + 3.22130427465 0.01905550291 + 3.23130832520 0.01869632638 + 3.24131237574 0.01834255254 + 3.25131642628 0.01799410657 + 3.26132047682 0.01765091484 + 3.27132452737 0.01731290489 + 3.28132857791 0.01698000537 + 3.29133262845 0.01665214607 + 3.30133667899 0.01632925790 + 3.31134072953 0.01601127281 + 3.32134478008 0.01569812386 + 3.33134883062 0.01538974511 + 3.34135288116 0.01508607169 + 3.35135693170 0.01478703972 + 3.36136098225 0.01449258630 + 3.37136503279 0.01420264954 + 3.38136908333 0.01391716849 + 3.39137313387 0.01363608314 + 3.40137718442 0.01335933441 + 3.41138123496 0.01308686414 + 3.42138528550 0.01281861507 + 3.43138933604 0.01255453080 + 3.44139338659 0.01229455582 + 3.45139743713 0.01203863546 + 3.46140148767 0.01178671590 + 3.47140553821 0.01153874412 + 3.48140958876 0.01129466793 + 3.49141363930 0.01105443594 + 3.50141768984 0.01081799752 + 3.51142174038 0.01058530284 + 3.52142579093 0.01035630281 + 3.53142984147 0.01013094907 + 3.54143389201 0.00990919403 + 3.55143794255 0.00969099079 + 3.56144199309 0.00947629317 + 3.57144604364 0.00926505569 + 3.58145009418 0.00905723354 + 3.59145414472 0.00885278261 + 3.60145819526 0.00865165941 + 3.61146224581 0.00845382116 + 3.62146629635 0.00825922566 + 3.63147034689 0.00806783139 + 3.64147439743 0.00787959742 + 3.65147844798 0.00769448345 + 3.66148249852 0.00751244976 + 3.67148654906 0.00733345724 + 3.68149059960 0.00715746734 + 3.69149465015 0.00698444210 + 3.70149870069 0.00681434412 + 3.71150275123 0.00664713653 + 3.72150680177 0.00648278304 + 3.73151085232 0.00632124786 + 3.74151490286 0.00616249576 + 3.75151895340 0.00600649199 + 3.76152300394 0.00585320235 + 3.77152705449 0.00570259310 + 3.78153110503 0.00555463103 + 3.79153515557 0.00540928339 + 3.80153920611 0.00526651791 + 3.81154325665 0.00512630282 + 3.82154730720 0.00498860677 + 3.83155135774 0.00485339888 + 3.84155540828 0.00472064874 + 3.85155945882 0.00459032634 + 3.86156350937 0.00446240213 + 3.87156755991 0.00433684699 + 3.88157161045 0.00421363221 + 3.89157566099 0.00409272948 + 3.90157971154 0.00397411092 + 3.91158376208 0.00385774904 + 3.92158781262 0.00374361674 + 3.93159186316 0.00363168731 + 3.94159591371 0.00352193443 + 3.95159996425 0.00341433214 + 3.96160401479 0.00330885486 + 3.97160806533 0.00320547737 + 3.98161211588 0.00310417481 + 3.99161616642 0.00300492267 + 4.00162021696 0.00290769679 + 4.01162426750 0.00281247334 + 4.02162831805 0.00271922885 + 4.03163236859 0.00262794015 + 4.04163641913 0.00253858441 + 4.05164046967 0.00245113914 + 4.06164452021 0.00236558213 + 4.07164857076 0.00228189150 + 4.08165262130 0.00220004568 + 4.09165667184 0.00212002339 + 4.10166072238 0.00204180365 + 4.11166477293 0.00196536578 + 4.12166882347 0.00189068937 + 4.13167287401 0.00181775430 + 4.14167692455 0.00174654075 + 4.15168097510 0.00167702913 + 4.16168502564 0.00160920017 + 4.17168907618 0.00154303482 + 4.18169312672 0.00147851433 + 4.19169717727 0.00141562019 + 4.20170122781 0.00135433413 + 4.21170527835 0.00129463815 + 4.22170932889 0.00123651451 + 4.23171337944 0.00117994567 + 4.24171742998 0.00112491436 + 4.25172148052 0.00107140354 + 4.26172553106 0.00101939640 + 4.27172958161 0.00096887635 + 4.28173363215 0.00091982704 + 4.29173768269 0.00087223233 + 4.30174173323 0.00082607630 + 4.31174578377 0.00078134324 + 4.32174983432 0.00073801767 + 4.33175388486 0.00069608430 + 4.34175793540 0.00065552805 + 4.35176198594 0.00061633403 + 4.36176603649 0.00057848758 + 4.37177008703 0.00054197422 + 4.38177413757 0.00050677964 + 4.39177818811 0.00047288975 + 4.40178223866 0.00044029064 + 4.41178628920 0.00040896859 + 4.42179033974 0.00037891004 + 4.43179439028 0.00035010164 + 4.44179844083 0.00032253019 + 4.45180249137 0.00029618268 + 4.46180654191 0.00027104626 + 4.47181059245 0.00024710826 + 4.48181464300 0.00022435617 + 4.49181869354 0.00020277764 + 4.50182274408 0.00018236050 + 4.51182679462 0.00016309272 + 4.52183084517 0.00014496243 + 4.53183489571 0.00012795791 + 4.54183894625 0.00011206762 + 4.55184299679 0.00009728014 + 4.56184704733 0.00008358420 + 4.57185109788 0.00007096870 + 4.58185514842 0.00005942265 + 4.59185919896 0.00004893523 + 4.60186324950 0.00003949574 + 4.61186730005 0.00003109364 + 4.62187135059 0.00002371851 + 4.63187540113 0.00001736005 + 4.64187945167 0.00001200807 + 4.65188350222 0.00000765253 + 4.66188755276 0.00000428362 + 4.67189160330 0.00000189159 + 4.68189565384 0.00000046687 + 4.69189970439 0.00000000000 + 1 2 3 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 3.96787415523 + 0.01001624006 3.96710168985 + 0.02003248012 3.96478524047 + 0.03004872017 3.96092766210 + 0.04006496023 3.95553371210 + 0.05008120029 3.94861004995 + 0.06009744035 3.94016523647 + 0.07011368041 3.93020973240 + 0.08012992046 3.91875589590 + 0.09014616052 3.90581797888 + 0.10016240058 3.89141212164 + 0.11017864064 3.87555634545 + 0.12019488070 3.85827054262 + 0.13021112075 3.83957646355 + 0.14022736081 3.81949770037 + 0.15024360087 3.79805966660 + 0.16025984093 3.77528957243 + 0.17027608099 3.75121639514 + 0.18029232104 3.72587084424 + 0.19030856110 3.69928532102 + 0.20032480116 3.67149387204 + 0.21034104122 3.64253213649 + 0.22035728128 3.61243728703 + 0.23037352134 3.58124796407 + 0.24038976139 3.54900420344 + 0.25040600145 3.51574735739 + 0.26042224151 3.48152000916 + 0.27043848157 3.44636588110 + 0.28045472163 3.41032973691 + 0.29047096168 3.37345727798 + 0.30048720174 3.33579503461 + 0.31050344180 3.29739025243 + 0.32051968186 3.25829077459 + 0.33053592192 3.21854492050 + 0.34055216197 3.17820136162 + 0.35056840203 3.13730899529 + 0.36058464209 3.09591681712 + 0.37060088215 3.05407379300 + 0.38061712221 3.01182873134 + 0.39063336226 2.96923015661 + 0.40064960232 2.92632618480 + 0.41066584238 2.88316440175 + 0.42068208244 2.83979174514 + 0.43069832250 2.79625439084 + 0.44071456255 2.75259764439 + 0.45073080261 2.70886583829 + 0.46074704267 2.66510223568 + 0.47076328273 2.62134894084 + 0.48077952279 2.57764681726 + 0.49079576284 2.53403541330 + 0.50081200290 2.49055289600 + 0.51082824296 2.44723599318 + 0.52084448302 2.40411994382 + 0.53086072308 2.36123845705 + 0.54087696313 2.31862367940 + 0.55089320319 2.27630617030 + 0.56090944325 2.23431488578 + 0.57092568331 2.19267716972 + 0.58094192337 2.15141875268 + 0.59095816342 2.11056375767 + 0.60097440348 2.07013471246 + 0.61099064354 2.03015256791 + 0.62100688360 1.99063672184 + 0.63102312366 1.95160504768 + 0.64103936371 1.91307392761 + 0.65105560377 1.87505828925 + 0.66107184383 1.83757164553 + 0.67108808389 1.80062613713 + 0.68110432395 1.76423257681 + 0.69112056401 1.72840049507 + 0.70113680406 1.69313818686 + 0.71115304412 1.65845275858 + 0.72116928418 1.62435017499 + 0.73118552424 1.59083530588 + 0.74120176430 1.55791197181 + 0.75121800435 1.52558298896 + 0.76123424441 1.49385021259 + 0.77125048447 1.46271457920 + 0.78126672453 1.43217614712 + 0.79128296459 1.40223413549 + 0.80129920464 1.37288696161 + 0.81131544470 1.34413227688 + 0.82133168476 1.31596700109 + 0.83134792482 1.28838735549 + 0.84136416488 1.26138889463 + 0.85138040493 1.23496653716 + 0.86139664499 1.20911459587 + 0.87141288505 1.18382680714 + 0.88142912511 1.15909635994 + 0.89144536517 1.13491592485 + 0.90146160522 1.11127768295 + 0.91147784528 1.08817335514 + 0.92149408534 1.06559423189 + 0.93151032540 1.04353120360 + 0.94152656546 1.02197479171 + 0.95154280551 1.00091518073 + 0.96155904557 0.98034225123 + 0.97157528563 0.96024561368 + 0.98159152569 0.94061464345 + 0.99160776575 0.92143851662 + 1.00162400580 0.90270624662 + 1.01164024586 0.88440672165 + 1.02165648592 0.86652874269 + 1.03167272598 0.84906106180 + 1.04168896604 0.83199242063 + 1.05170520609 0.81531158881 + 1.06172144615 0.79900740200 + 1.07173768621 0.78306879926 + 1.08175392627 0.76748485942 + 1.09177016633 0.75224483631 + 1.10178640638 0.73733819226 + 1.11180264644 0.72275462985 + 1.12181888650 0.70848412137 + 1.13183512656 0.69451693592 + 1.14185136662 0.68084366379 + 1.15186760668 0.66745523778 + 1.16188384673 0.65434295158 + 1.17190008679 0.64149847461 + 1.18191632685 0.62891386358 + 1.19193256691 0.61658157040 + 1.20194880697 0.60449444658 + 1.21196504702 0.59264574394 + 1.22198128708 0.58102911181 + 1.23199752714 0.56963859075 + 1.24201376720 0.55846860257 + 1.25203000726 0.54751393781 + 1.26204624731 0.53676974165 + 1.27206248737 0.52623148853 + 1.28207872743 0.51589486811 + 1.29209496749 0.50575571306 + 1.30211120755 0.49580993235 + 1.31212744760 0.48605353649 + 1.32214368766 0.47648262928 + 1.33215992772 0.46709340523 + 1.34217616778 0.45788214675 + 1.35219240784 0.44884522208 + 1.36220864789 0.43997908299 + 1.37222488795 0.43128026264 + 1.38224112801 0.42274537345 + 1.39225736807 0.41437110508 + 1.40227360813 0.40615422242 + 1.41228984818 0.39809156371 + 1.42230608824 0.39018003865 + 1.43232232830 0.38241662664 + 1.44233856836 0.37479837498 + 1.45235480842 0.36732239719 + 1.46237104847 0.35998587141 + 1.47238728853 0.35278603872 + 1.48240352859 0.34572020166 + 1.49241976865 0.33878572269 + 1.50243600871 0.33198002269 + 1.51245224876 0.32530057961 + 1.52246848882 0.31874492700 + 1.53248472888 0.31231065274 + 1.54250096894 0.30599539766 + 1.55251720900 0.29979685430 + 1.56253344906 0.29371276568 + 1.57254968911 0.28774092404 + 1.58256592917 0.28187916973 + 1.59258216923 0.27612539001 + 1.60259840929 0.27047751795 + 1.61261464935 0.26493353136 + 1.62263088940 0.25949145173 + 1.63264712946 0.25414934317 + 1.64266336952 0.24890531142 + 1.65267960958 0.24375750290 + 1.66269584964 0.23870410373 + 1.67271208969 0.23374333877 + 1.68272832975 0.22887347080 + 1.69274456981 0.22409279956 + 1.70276080987 0.21939966090 + 1.71277704993 0.21479242599 + 1.72279328998 0.21026950045 + 1.73280953004 0.20582932358 + 1.74282577010 0.20147036756 + 1.75284201016 0.19719113673 + 1.76285825022 0.19299016680 + 1.77287449027 0.18886602418 + 1.78289073033 0.18481730525 + 1.79290697039 0.18084263566 + 1.80292321045 0.17694066969 + 1.81293945051 0.17311008960 + 1.82295569056 0.16934960494 + 1.83297193062 0.16565795202 + 1.84298817068 0.16203389320 + 1.85300441074 0.15847621638 + 1.86302065080 0.15498373438 + 1.87303689085 0.15155528442 + 1.88305313091 0.14818972750 + 1.89306937097 0.14488594793 + 1.90308561103 0.14164285278 + 1.91310185109 0.13845937136 + 1.92311809114 0.13533445475 + 1.93313433120 0.13226707529 + 1.94315057126 0.12925622611 + 1.95316681132 0.12630092068 + 1.96318305138 0.12340019234 + 1.97319929143 0.12055309386 + 1.98321553149 0.11775869703 + 1.99323177155 0.11501609222 + 2.00324801161 0.11232438796 + 2.01326425167 0.10968271059 + 2.02328049173 0.10709020380 + 2.03329673178 0.10454602829 + 2.04331297184 0.10204936139 + 2.05332921190 0.09959939670 + 2.06334545196 0.09719534371 + 2.07336169202 0.09483642750 + 2.08337793207 0.09252188835 + 2.09339417213 0.09025098143 + 2.10341041219 0.08802297650 + 2.11342665225 0.08583715755 + 2.12344289231 0.08369282253 + 2.13345913236 0.08158928302 + 2.14347537242 0.07952586397 + 2.15349161248 0.07750190338 + 2.16350785254 0.07551675203 + 2.17352409260 0.07356977320 + 2.18354033265 0.07166034244 + 2.19355657271 0.06978784727 + 2.20357281277 0.06795168690 + 2.21358905283 0.06615127208 + 2.22360529289 0.06438602473 + 2.23362153294 0.06265537779 + 2.24363777300 0.06095877499 + 2.25365401306 0.05929567054 + 2.26367025312 0.05766552900 + 2.27368649318 0.05606782503 + 2.28370273323 0.05450204314 + 2.29371897329 0.05296767757 + 2.30373521335 0.05146423198 + 2.31375145341 0.04999121936 + 2.32376769347 0.04854816175 + 2.33378393352 0.04713459010 + 2.34380017358 0.04575004408 + 2.35381641364 0.04439407188 + 2.36383265370 0.04306623005 + 2.37384889376 0.04176608334 + 2.38386513381 0.04049320450 + 2.39388137387 0.03924717414 + 2.40389761393 0.03802758056 + 2.41391385399 0.03683401959 + 2.42393009405 0.03566609447 + 2.43394633411 0.03452341563 + 2.44396257416 0.03340560062 + 2.45397881422 0.03231227391 + 2.46399505428 0.03124306679 + 2.47401129434 0.03019761720 + 2.48402753440 0.02917556963 + 2.49404377445 0.02817657495 + 2.50406001451 0.02720029032 + 2.51407625457 0.02624637904 + 2.52409249463 0.02531451043 + 2.53410873469 0.02440435972 + 2.54412497474 0.02351560793 + 2.55414121480 0.02264794175 + 2.56415745486 0.02180105344 + 2.57417369492 0.02097464071 + 2.58418993498 0.02016840661 + 2.59420617503 0.01938205943 + 2.60422241509 0.01861531260 + 2.61423865515 0.01786788459 + 2.62425489521 0.01713949882 + 2.63427113527 0.01642988353 + 2.64428737532 0.01573877172 + 2.65430361538 0.01506590106 + 2.66431985544 0.01441101378 + 2.67433609550 0.01377385658 + 2.68435233556 0.01315418057 + 2.69436857561 0.01255174116 + 2.70438481567 0.01196629800 + 2.71440105573 0.01139761486 + 2.72441729579 0.01084545961 + 2.73443353585 0.01030960408 + 2.74444977590 0.00978982405 + 2.75446601596 0.00928589911 + 2.76448225602 0.00879761263 + 2.77449849608 0.00832475167 + 2.78451473614 0.00786710694 + 2.79453097619 0.00742447269 + 2.80454721625 0.00699664665 + 2.81456345631 0.00658343002 + 2.82457969637 0.00618462732 + 2.83459593643 0.00580004639 + 2.84461217648 0.00542949833 + 2.85462841654 0.00507279737 + 2.86464465660 0.00472976092 + 2.87466089666 0.00440020940 + 2.88467713672 0.00408396628 + 2.89469337678 0.00378085795 + 2.90470961683 0.00349071371 + 2.91472585689 0.00321336572 + 2.92474209695 0.00294864890 + 2.93475833701 0.00269640094 + 2.94477457707 0.00245646221 + 2.95479081712 0.00222867572 + 2.96480705718 0.00201288708 + 2.97482329724 0.00180894445 + 2.98483953730 0.00161669848 + 2.99485577736 0.00143600230 + 3.00487201741 0.00126671142 + 3.01488825747 0.00110868375 + 3.02490449753 0.00096177951 + 3.03492073759 0.00082586120 + 3.04493697765 0.00070079358 + 3.05495321770 0.00058644360 + 3.06496945776 0.00048268040 + 3.07498569782 0.00038937520 + 3.08500193788 0.00030640135 + 3.09501817794 0.00023363424 + 3.10503441799 0.00017095126 + 3.11505065805 0.00011823181 + 3.12506689811 0.00007535722 + 3.13508313817 0.00004221043 + 3.14509937823 0.00001867675 + 3.15511561828 0.00000464352 + 3.16513185834 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 + 2 3 2 1 0.000000 #orbital l, n, z, is_polarized, population + 470 0.0100040505424008 4.6918997043859934 + 0.00000000000 3.91620623346 + 0.01000405054 3.74066896269 + 0.02000810108 3.62440033454 + 0.03001215163 3.53395366964 + 0.04001620217 3.45648827891 + 0.05002025271 3.38705200315 + 0.06002430325 3.32312057690 + 0.07002835380 3.26320661594 + 0.08003240434 3.20635102790 + 0.09003645488 3.15189618660 + 0.10004050542 3.09937077876 + 0.11004455597 3.04842569499 + 0.12004860651 2.99879577208 + 0.13005265705 2.95027568658 + 0.14005670759 2.90270408458 + 0.15006075814 2.85595274842 + 0.16006480868 2.80991897293 + 0.17006885922 2.76452005850 + 0.18007290976 2.71968924197 + 0.19007696031 2.67537262913 + 0.20008101085 2.63152684077 + 0.21008506139 2.58811717676 + 0.22008911193 2.54511616304 + 0.23009316248 2.50250238562 + 0.24009721302 2.46025954319 + 0.25010126356 2.41837566789 + 0.26010531410 2.37684247718 + 0.27010936464 2.33565482899 + 0.28011341519 2.29481025904 + 0.29011746573 2.25430858408 + 0.30012151627 2.21415155868 + 0.31012556681 2.17434257591 + 0.32012961736 2.13488640418 + 0.33013366790 2.09578895440 + 0.34013771844 2.05705707263 + 0.35014176898 2.01869835464 + 0.36014581953 1.98072097914 + 0.37014987007 1.94313355752 + 0.38015392061 1.90594499808 + 0.39015797115 1.86916438321 + 0.40016202170 1.83280085833 + 0.41016607224 1.79686353148 + 0.42017012278 1.76136138285 + 0.43017417332 1.72630318349 + 0.44017822387 1.69169742269 + 0.45018227441 1.65755224337 + 0.46018632495 1.62387538537 + 0.47019037549 1.59067413588 + 0.48019442604 1.55795528699 + 0.49019847658 1.52572509977 + 0.50020252712 1.49398927471 + 0.51020657766 1.46275292821 + 0.52021062820 1.43202057459 + 0.53021467875 1.40179611364 + 0.54021872929 1.37208282300 + 0.55022277983 1.34288335538 + 0.56022683037 1.31419973998 + 0.57023088092 1.28603338790 + 0.58023493146 1.25838510121 + 0.59023898200 1.23125508517 + 0.60024303254 1.20464296337 + 0.61024708309 1.17854779532 + 0.62025113363 1.15296809620 + 0.63025518417 1.12790185833 + 0.64025923471 1.10334657409 + 0.65026328526 1.07929925989 + 0.66026733580 1.05575648088 + 0.67027138634 1.03271437617 + 0.68027543688 1.01016868411 + 0.69027948743 0.98811476757 + 0.70028353797 0.96654763884 + 0.71028758851 0.94546198403 + 0.72029163905 0.92485218668 + 0.73029568960 0.90471235062 + 0.74029974014 0.88503632179 + 0.75030379068 0.86581770895 + 0.76030784122 0.84704990333 + 0.77031189176 0.82872609709 + 0.78031594231 0.81083930060 + 0.79031999285 0.79338235858 + 0.80032404339 0.77634796512 + 0.81032809393 0.75972867773 + 0.82033214448 0.74351693029 + 0.83033619502 0.72770504530 + 0.84034024556 0.71228524522 + 0.85034429610 0.69724966334 + 0.86034834665 0.68259035398 + 0.87035239719 0.66829930241 + 0.88035644773 0.65436843452 + 0.89036049827 0.64078962629 + 0.90036454882 0.62755471331 + 0.91036859936 0.61465550034 + 0.92037264990 0.60208377118 + 0.93037670044 0.58983129867 + 0.94038075099 0.57788985509 + 0.95038480153 0.56625122305 + 0.96038885207 0.55490720665 + 0.97039290261 0.54384964321 + 0.98039695316 0.53307041538 + 0.99040100370 0.52256146366 + 1.00040505424 0.51231479935 + 1.01040910478 0.50232251769 + 1.02041315532 0.49257681139 + 1.03041720587 0.48306998412 + 1.04042125641 0.47379446421 + 1.05042530695 0.46474281809 + 1.06042935749 0.45590776360 + 1.07043340804 0.44728218297 + 1.08043745858 0.43885913523 + 1.09044150912 0.43063186802 + 1.10044555966 0.42259382864 + 1.11044961021 0.41473867418 + 1.12045366075 0.40706028057 + 1.13045771129 0.39955275055 + 1.14046176183 0.39221042028 + 1.15046581238 0.38502786465 + 1.16046986292 0.37799990114 + 1.17047391346 0.37112159209 + 1.18047796400 0.36438824557 + 1.19048201455 0.35779541451 + 1.20048606509 0.35133889435 + 1.21049011563 0.34501471909 + 1.22049416617 0.33881915575 + 1.23049821672 0.33274869747 + 1.24050226726 0.32680005495 + 1.25050631780 0.32097014711 + 1.26051036834 0.31525608996 + 1.27051441888 0.30965518562 + 1.28051846943 0.30416486752 + 1.29052251997 0.29878265993 + 1.30052657051 0.29350614157 + 1.31053062105 0.28833295270 + 1.32053467160 0.28326079470 + 1.33053872214 0.27828742657 + 1.34054277268 0.27341066339 + 1.35054682322 0.26862837482 + 1.36055087377 0.26393848356 + 1.37055492431 0.25933896384 + 1.38055897485 0.25482784001 + 1.39056302539 0.25040318507 + 1.40056707594 0.24606311942 + 1.41057112648 0.24180580945 + 1.42057517702 0.23762946635 + 1.43057922756 0.23353234484 + 1.44058327811 0.22951274202 + 1.45058732865 0.22556899619 + 1.46059137919 0.22169948573 + 1.47059542973 0.21790262807 + 1.48059948028 0.21417687858 + 1.49060353082 0.21052072962 + 1.50060758136 0.20693270950 + 1.51061163190 0.20341138156 + 1.52061568244 0.19995534322 + 1.53061973299 0.19656322512 + 1.54062378353 0.19323369020 + 1.55062783407 0.18996543288 + 1.56063188461 0.18675717826 + 1.57063593516 0.18360768126 + 1.58063998570 0.18051572592 + 1.59064403624 0.17748012459 + 1.60064808678 0.17449971722 + 1.61065213733 0.17157337065 + 1.62065618787 0.16869997793 + 1.63066023841 0.16587845763 + 1.64066428895 0.16310775319 + 1.65066833950 0.16038683231 + 1.66067239004 0.15771468632 + 1.67067644058 0.15509032955 + 1.68068049112 0.15251279882 + 1.69068454167 0.14998115279 + 1.70068859221 0.14749447149 + 1.71069264275 0.14505185572 + 1.72069669329 0.14265242656 + 1.73070074384 0.14029532487 + 1.74070479438 0.13797971078 + 1.75070884492 0.13570476322 + 1.76071289546 0.13346967946 + 1.77071694600 0.13127367463 + 1.78072099655 0.12911598131 + 1.79072504709 0.12699584909 + 1.80072909763 0.12491254415 + 1.81073314817 0.12286534884 + 1.82073719872 0.12085356132 + 1.83074124926 0.11887649512 + 1.84074529980 0.11693347884 + 1.85074935034 0.11502385571 + 1.86075340089 0.11314698327 + 1.87075745143 0.11130223304 + 1.88076150197 0.10948899013 + 1.89076555251 0.10770665299 + 1.90076960306 0.10595463301 + 1.91077365360 0.10423235425 + 1.92077770414 0.10253925315 + 1.93078175468 0.10087477821 + 1.94078580523 0.09923838969 + 1.95078985577 0.09762955938 + 1.96079390631 0.09604777028 + 1.97079795685 0.09449251634 + 1.98080200740 0.09296330224 + 1.99080605794 0.09145964308 + 2.00081010848 0.08998106420 + 2.01081415902 0.08852710088 + 2.02081820956 0.08709729813 + 2.03082226011 0.08569121048 + 2.04082631065 0.08430840173 + 2.05083036119 0.08294844477 + 2.06083441173 0.08161092131 + 2.07083846228 0.08029542175 + 2.08084251282 0.07900154492 + 2.09084656336 0.07772889792 + 2.10085061390 0.07647709590 + 2.11085466445 0.07524576193 + 2.12085871499 0.07403452673 + 2.13086276553 0.07284302860 + 2.14086681607 0.07167091317 + 2.15087086662 0.07051783324 + 2.16087491716 0.06938344867 + 2.17087896770 0.06826742617 + 2.18088301824 0.06716943917 + 2.19088706879 0.06608916764 + 2.20089111933 0.06502629799 + 2.21089516987 0.06398052288 + 2.22089922041 0.06295154110 + 2.23090327096 0.06193905745 + 2.24090732150 0.06094278257 + 2.25091137204 0.05996243284 + 2.26091542258 0.05899773024 + 2.27091947312 0.05804840222 + 2.28092352367 0.05711418160 + 2.29092757421 0.05619480643 + 2.30093162475 0.05529001990 + 2.31093567529 0.05439957019 + 2.32093972584 0.05352321040 + 2.33094377638 0.05266069842 + 2.34094782692 0.05181179685 + 2.35095187746 0.05097627284 + 2.36095592801 0.05015389807 + 2.37095997855 0.04934444860 + 2.38096402909 0.04854770479 + 2.39096807963 0.04776345121 + 2.40097213018 0.04699147654 + 2.41097618072 0.04623157350 + 2.42098023126 0.04548353874 + 2.43098428180 0.04474717280 + 2.44098833235 0.04402227995 + 2.45099238289 0.04330866820 + 2.46099643343 0.04260614916 + 2.47100048397 0.04191453800 + 2.48100453452 0.04123365333 + 2.49100858506 0.04056331718 + 2.50101263560 0.03990335491 + 2.51101668614 0.03925359511 + 2.52102073669 0.03861386959 + 2.53102478723 0.03798401327 + 2.54102883777 0.03736386411 + 2.55103288831 0.03675326310 + 2.56103693885 0.03615205412 + 2.57104098940 0.03556008397 + 2.58104503994 0.03497720224 + 2.59104909048 0.03440326126 + 2.60105314102 0.03383811609 + 2.61105719157 0.03328162442 + 2.62106124211 0.03273364653 + 2.63106529265 0.03219404526 + 2.64106934319 0.03166268590 + 2.65107339374 0.03113943622 + 2.66107744428 0.03062416635 + 2.67108149482 0.03011674876 + 2.68108554536 0.02961705824 + 2.69108959591 0.02912497180 + 2.70109364645 0.02864036866 + 2.71109769699 0.02816313022 + 2.72110174753 0.02769313998 + 2.73110579808 0.02723028351 + 2.74110984862 0.02677444842 + 2.75111389916 0.02632552432 + 2.76111794970 0.02588340276 + 2.77112200025 0.02544797723 + 2.78112605079 0.02501914307 + 2.79113010133 0.02459679749 + 2.80113415187 0.02418083950 + 2.81113820241 0.02377116985 + 2.82114225296 0.02336769108 + 2.83114630350 0.02297030739 + 2.84115035404 0.02257892468 + 2.85115440458 0.02219345046 + 2.86115845513 0.02181379388 + 2.87116250567 0.02143986564 + 2.88116655621 0.02107157799 + 2.89117060675 0.02070884471 + 2.90117465730 0.02035158106 + 2.91117870784 0.01999970375 + 2.92118275838 0.01965313094 + 2.93118680892 0.01931178218 + 2.94119085947 0.01897557841 + 2.95119491001 0.01864444191 + 2.96119896055 0.01831829628 + 2.97120301109 0.01799706646 + 2.98120706164 0.01768067862 + 2.99121111218 0.01736906021 + 3.00121516272 0.01706213991 + 3.01121921326 0.01675984759 + 3.02122326381 0.01646211432 + 3.03122731435 0.01616887234 + 3.04123136489 0.01588005501 + 3.05123541543 0.01559559682 + 3.06123946597 0.01531543336 + 3.07124351652 0.01503950130 + 3.08124756706 0.01476773836 + 3.09125161760 0.01450008332 + 3.10125566814 0.01423647595 + 3.11125971869 0.01397685706 + 3.12126376923 0.01372116841 + 3.13126781977 0.01346935275 + 3.14127187031 0.01322135375 + 3.15127592086 0.01297711604 + 3.16127997140 0.01273658516 + 3.17128402194 0.01249970753 + 3.18128807248 0.01226643046 + 3.19129212303 0.01203670213 + 3.20129617357 0.01181047156 + 3.21130022411 0.01158768863 + 3.22130427465 0.01136830400 + 3.23130832520 0.01115226917 + 3.24131237574 0.01093953641 + 3.25131642628 0.01073005877 + 3.26132047682 0.01052379006 + 3.27132452737 0.01032068486 + 3.28132857791 0.01012069846 + 3.29133262845 0.00992378688 + 3.30133667899 0.00972990685 + 3.31134072953 0.00953901581 + 3.32134478008 0.00935107186 + 3.33134883062 0.00916603379 + 3.34135288116 0.00898386105 + 3.35135693170 0.00880451373 + 3.36136098225 0.00862795258 + 3.37136503279 0.00845413894 + 3.38136908333 0.00828303480 + 3.39137313387 0.00811460274 + 3.40137718442 0.00794880593 + 3.41138123496 0.00778560814 + 3.42138528550 0.00762497369 + 3.43138933604 0.00746686748 + 3.44139338659 0.00731125498 + 3.45139743713 0.00715810216 + 3.46140148767 0.00700737557 + 3.47140553821 0.00685904225 + 3.48140958876 0.00671306979 + 3.49141363930 0.00656942627 + 3.50141768984 0.00642808026 + 3.51142174038 0.00628900083 + 3.52142579093 0.00615215754 + 3.53142984147 0.00601752042 + 3.54143389201 0.00588505996 + 3.55143794255 0.00575474711 + 3.56144199309 0.00562655326 + 3.57144604364 0.00550045027 + 3.58145009418 0.00537641040 + 3.59145414472 0.00525440637 + 3.60145819526 0.00513441130 + 3.61146224581 0.00501639872 + 3.62146629635 0.00490034259 + 3.63147034689 0.00478621723 + 3.64147439743 0.00467399739 + 3.65147844798 0.00456365820 + 3.66148249852 0.00445517514 + 3.67148654906 0.00434852410 + 3.68149059960 0.00424368131 + 3.69149465015 0.00414062337 + 3.70149870069 0.00403932724 + 3.71150275123 0.00393977023 + 3.72150680177 0.00384192998 + 3.73151085232 0.00374578447 + 3.74151490286 0.00365131202 + 3.75151895340 0.00355849127 + 3.76152300394 0.00346730118 + 3.77152705449 0.00337772103 + 3.78153110503 0.00328973041 + 3.79153515557 0.00320330921 + 3.80153920611 0.00311843761 + 3.81154325665 0.00303509611 + 3.82154730720 0.00295326548 + 3.83155135774 0.00287292679 + 3.84155540828 0.00279406138 + 3.85155945882 0.00271665086 + 3.86156350937 0.00264067713 + 3.87156755991 0.00256612234 + 3.88157161045 0.00249296892 + 3.89157566099 0.00242119954 + 3.90157971154 0.00235079714 + 3.91158376208 0.00228174489 + 3.92158781262 0.00221402624 + 3.93159186316 0.00214762484 + 3.94159591371 0.00208252461 + 3.95159996425 0.00201870969 + 3.96160401479 0.00195616446 + 3.97160806533 0.00189487351 + 3.98161211588 0.00183482167 + 3.99161616642 0.00177599399 + 4.00162021696 0.00171837573 + 4.01162426750 0.00166195235 + 4.02162831805 0.00160670953 + 4.03163236859 0.00155263318 + 4.04163641913 0.00149970937 + 4.05164046967 0.00144792439 + 4.06164452021 0.00139726474 + 4.07164857076 0.00134771708 + 4.08165262130 0.00129926830 + 4.09165667184 0.00125190543 + 4.10166072238 0.00120561574 + 4.11166477293 0.00116038662 + 4.12166882347 0.00111620570 + 4.13167287401 0.00107306073 + 4.14167692455 0.00103093966 + 4.15168097510 0.00098983063 + 4.16168502564 0.00094972190 + 4.17168907618 0.00091060193 + 4.18169312672 0.00087245933 + 4.19169717727 0.00083528287 + 4.20170122781 0.00079906148 + 4.21170527835 0.00076378425 + 4.22170932889 0.00072944041 + 4.23171337944 0.00069601934 + 4.24171742998 0.00066351058 + 4.25172148052 0.00063190381 + 4.26172553106 0.00060118885 + 4.27172958161 0.00057135566 + 4.28173363215 0.00054239435 + 4.29173768269 0.00051429514 + 4.30174173323 0.00048704842 + 4.31174578377 0.00046064469 + 4.32174983432 0.00043507458 + 4.33175388486 0.00041032887 + 4.34175793540 0.00038639842 + 4.35176198594 0.00036327428 + 4.36176603649 0.00034094756 + 4.37177008703 0.00031940953 + 4.38177413757 0.00029865157 + 4.39177818811 0.00027866517 + 4.40178223866 0.00025944193 + 4.41178628920 0.00024097360 + 4.42179033974 0.00022325199 + 4.43179439028 0.00020626905 + 4.44179844083 0.00019001685 + 4.45180249137 0.00017448754 + 4.46180654191 0.00015967338 + 4.47181059245 0.00014556675 + 4.48181464300 0.00013216012 + 4.49181869354 0.00011944607 + 4.50182274408 0.00010741726 + 4.51182679462 0.00009606647 + 4.52183084517 0.00008538656 + 4.53183489571 0.00007537049 + 4.54183894625 0.00006601133 + 4.55184299679 0.00005730222 + 4.56184704733 0.00004923639 + 4.57185109788 0.00004180717 + 4.58185514842 0.00003500798 + 4.59185919896 0.00002883232 + 4.60186324950 0.00002327378 + 4.61186730005 0.00001832603 + 4.62187135059 0.00001398282 + 4.63187540113 0.00001023800 + 4.64187945167 0.00000708545 + 4.65188350222 0.00000451916 + 4.66188755276 0.00000253325 + 4.67189160330 0.00000112189 + 4.68189565384 0.00000027936 + 4.69189970439 0.00000000000 + 2 3 3 1 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 6.11546500576 + 0.01001624006 5.83761720519 + 0.02003248012 5.65358060582 + 0.03004872017 5.51041477196 + 0.04006496023 5.38779516130 + 0.05008120029 5.27788347052 + 0.06009744035 5.17668434574 + 0.07011368041 5.08184364062 + 0.08012992046 4.99184340456 + 0.09014616052 4.90564285623 + 0.10016240058 4.82249611568 + 0.11017864064 4.74185073090 + 0.12019488070 4.66328712244 + 0.13021112075 4.58648042738 + 0.14022736081 4.51117537933 + 0.15024360087 4.43716916125 + 0.16025984093 4.36429933833 + 0.17027608099 4.29243514132 + 0.18029232104 4.22147102560 + 0.19030856110 4.15132181580 + 0.20032480116 4.08191897952 + 0.21034104122 4.01320772128 + 0.22035728128 3.94514468213 + 0.23037352134 3.87769609397 + 0.24038976139 3.81083627947 + 0.25040600145 3.74454641835 + 0.26042224151 3.67881352110 + 0.27043848157 3.61362956621 + 0.28045472163 3.54899076729 + 0.29047096168 3.48489694472 + 0.30048720174 3.42135098197 + 0.31050344180 3.35835835138 + 0.32051968186 3.29592669723 + 0.33053592192 3.23406546674 + 0.34055216197 3.17278558164 + 0.35056840203 3.11209914410 + 0.36058464209 3.05201917260 + 0.37060088215 2.99255936378 + 0.38061712221 2.93373387725 + 0.39063336226 2.87555714101 + 0.40064960232 2.81804367551 + 0.41066584238 2.76120793460 + 0.42068208244 2.70506416230 + 0.43069832250 2.64962626410 + 0.44071456255 2.59490769199 + 0.45073080261 2.54092134244 + 0.46074704267 2.48767946661 + 0.47076328273 2.43519359219 + 0.48077952279 2.38347445635 + 0.49079576284 2.33253194924 + 0.50081200290 2.28237506746 + 0.51082824296 2.23301187717 + 0.52084448302 2.18444948605 + 0.53086072308 2.13669402392 + 0.54087696313 2.08975063120 + 0.55089320319 2.04362345479 + 0.56090944325 1.99831565089 + 0.57092568331 1.95382939397 + 0.58094192337 1.91016589153 + 0.59095816342 1.86732540393 + 0.60097440348 1.82530726877 + 0.61099064354 1.78410992912 + 0.62100688360 1.74373096523 + 0.63102312366 1.70416712879 + 0.64103936371 1.66541437969 + 0.65105560377 1.62746792413 + 0.66107184383 1.59032225415 + 0.67108808389 1.55397118768 + 0.68110432395 1.51840790890 + 0.69112056401 1.48362500835 + 0.70113680406 1.44961452256 + 0.71115304412 1.41636797273 + 0.72116928418 1.38387640229 + 0.73118552424 1.35213041310 + 0.74120176430 1.32112020002 + 0.75121800435 1.29083558375 + 0.76123424441 1.26126604193 + 0.77125048447 1.23240073833 + 0.78126672453 1.20422855021 + 0.79128296459 1.17673809383 + 0.80129920464 1.14991774820 + 0.81131544470 1.12375567725 + 0.82133168476 1.09823985037 + 0.83134792482 1.07335806170 + 0.84136416488 1.04909794816 + 0.85138040493 1.02544700655 + 0.86139664499 1.00239260982 + 0.87141288505 0.97992202276 + 0.88142912511 0.95802241733 + 0.89144536517 0.93668088777 + 0.90146160522 0.91588446573 + 0.91147784528 0.89562013558 + 0.92149408534 0.87587485001 + 0.93151032540 0.85663554613 + 0.94152656546 0.83788916212 + 0.95154280551 0.81962265447 + 0.96155904557 0.80182301599 + 0.97157528563 0.78447729446 + 0.98159152569 0.76757261202 + 0.99160776575 0.75109618519 + 1.00162400580 0.73503534547 + 1.01164024586 0.71937756040 + 1.02165648592 0.70411045503 + 1.03167272598 0.68922183353 + 1.04168896604 0.67469970082 + 1.05170520609 0.66053228408 + 1.06172144615 0.64670805381 + 1.07173768621 0.63321574438 + 1.08175392627 0.62004437369 + 1.09177016633 0.60718326183 + 1.10178640638 0.59462204848 + 1.11180264644 0.58235070877 + 1.12181888650 0.57035956757 + 1.13183512656 0.55863931177 + 1.14185136662 0.54718100062 + 1.15186760668 0.53597607382 + 1.16188384673 0.52501635735 + 1.17190008679 0.51429406676 + 1.18191632685 0.50380180815 + 1.19193256691 0.49353257650 + 1.20194880697 0.48347975150 + 1.21196504702 0.47363709093 + 1.22198128708 0.46399872157 + 1.23199752714 0.45455912773 + 1.24201376720 0.44531313743 + 1.25203000726 0.43625590691 + 1.26204624731 0.42738290439 + 1.27206248737 0.41868988549 + 1.28207872743 0.41017280031 + 1.29209496749 0.40182773481 + 1.30211120755 0.39365085777 + 1.31212744760 0.38563843963 + 1.32214368766 0.37778684525 + 1.33215992772 0.37009253116 + 1.34217616778 0.36255204259 + 1.35219240784 0.35516201116 + 1.36220864789 0.34791915237 + 1.37222488795 0.34082026328 + 1.38224112801 0.33386222020 + 1.39225736807 0.32704197649 + 1.40227360813 0.32035656042 + 1.41228984818 0.31380307307 + 1.42230608824 0.30737868637 + 1.43232232830 0.30108064116 + 1.44233856836 0.29490624528 + 1.45235480842 0.28885287175 + 1.46237104847 0.28291795704 + 1.47238728853 0.27709899935 + 1.48240352859 0.27139355693 + 1.49241976865 0.26579924653 + 1.50243600871 0.26031374176 + 1.51245224876 0.25493477167 + 1.52246848882 0.24966011920 + 1.53248472888 0.24448761984 + 1.54250096894 0.23941516017 + 1.55251720900 0.23444067660 + 1.56253344906 0.22956215400 + 1.57254968911 0.22477762447 + 1.58256592917 0.22008516612 + 1.59258216923 0.21548290187 + 1.60259840929 0.21096899828 + 1.61261464935 0.20654166446 + 1.62263088940 0.20219915092 + 1.63264712946 0.19793974859 + 1.64266336952 0.19376178772 + 1.65267960958 0.18966363689 + 1.66269584964 0.18564370208 + 1.67271208969 0.18170042565 + 1.68272832975 0.17783228549 + 1.69274456981 0.17403779409 + 1.70276080987 0.17031549766 + 1.71277704993 0.16666397529 + 1.72279328998 0.16308183816 + 1.73280953004 0.15956772869 + 1.74282577010 0.15612031979 + 1.75284201016 0.15273831409 + 1.76285825022 0.14942044320 + 1.77287449027 0.14616546701 + 1.78289073033 0.14297217298 + 1.79290697039 0.13983937546 + 1.80292321045 0.13676591502 + 1.81293945051 0.13375065782 + 1.82295569056 0.13079249500 + 1.83297193062 0.12789034203 + 1.84298817068 0.12504313814 + 1.85300441074 0.12224984574 + 1.86302065080 0.11950944986 + 1.87303689085 0.11682095760 + 1.88305313091 0.11418339760 + 1.89306937097 0.11159581952 + 1.90308561103 0.10905729350 + 1.91310185109 0.10656690975 + 1.92311809114 0.10412377800 + 1.93313433120 0.10172702703 + 1.94315057126 0.09937580428 + 1.95316681132 0.09706927534 + 1.96318305138 0.09480662355 + 1.97319929143 0.09258704958 + 1.98321553149 0.09040977102 + 1.99323177155 0.08827402197 + 2.00324801161 0.08617905265 + 2.01326425167 0.08412412905 + 2.02328049173 0.08210853253 + 2.03329673178 0.08013155947 + 2.04331297184 0.07819252093 + 2.05332921190 0.07629074230 + 2.06334545196 0.07442556294 + 2.07336169202 0.07259633594 + 2.08337793207 0.07080242769 + 2.09339417213 0.06904321767 + 2.10341041219 0.06731809809 + 2.11342665225 0.06562647363 + 2.12344289231 0.06396776112 + 2.13345913236 0.06234138931 + 2.14347537242 0.06074679857 + 2.15349161248 0.05918344061 + 2.16350785254 0.05765077825 + 2.17352409260 0.05614828516 + 2.18354033265 0.05467544563 + 2.19355657271 0.05323175430 + 2.20357281277 0.05181671594 + 2.21358905283 0.05042984523 + 2.22360529289 0.04907066655 + 2.23362153294 0.04773871372 + 2.24363777300 0.04643352984 + 2.25365401306 0.04515466704 + 2.26367025312 0.04390168633 + 2.27368649318 0.04267415735 + 2.28370273323 0.04147165822 + 2.29371897329 0.04029377533 + 2.30373521335 0.03914010317 + 2.31375145341 0.03801024414 + 2.32376769347 0.03690380841 + 2.33378393352 0.03582041370 + 2.34380017358 0.03475968516 + 2.35381641364 0.03372125518 + 2.36383265370 0.03270476326 + 2.37384889376 0.03170985583 + 2.38386513381 0.03073618611 + 2.39388137387 0.02978341399 + 2.40389761393 0.02885120583 + 2.41391385399 0.02793923438 + 2.42393009405 0.02704717861 + 2.43394633411 0.02617472360 + 2.44396257416 0.02532156037 + 2.45397881422 0.02448738580 + 2.46399505428 0.02367190250 + 2.47401129434 0.02287481865 + 2.48402753440 0.02209584793 + 2.49404377445 0.02133470938 + 2.50406001451 0.02059112729 + 2.51407625457 0.01986483110 + 2.52409249463 0.01915555527 + 2.53410873469 0.01846303922 + 2.54412497474 0.01778702717 + 2.55414121480 0.01712726809 + 2.56415745486 0.01648351558 + 2.57417369492 0.01585552776 + 2.58418993498 0.01524306723 + 2.59420617503 0.01464590091 + 2.60422241509 0.01406379999 + 2.61423865515 0.01349653986 + 2.62425489521 0.01294389998 + 2.63427113527 0.01240566383 + 2.64428737532 0.01188161881 + 2.65430361538 0.01137155619 + 2.66431985544 0.01087527099 + 2.67433609550 0.01039256193 + 2.68435233556 0.00992323137 + 2.69436857561 0.00946708521 + 2.70438481567 0.00902393283 + 2.71440105573 0.00859358701 + 2.72441729579 0.00817586390 + 2.73443353585 0.00777058289 + 2.74444977590 0.00737756661 + 2.75446601596 0.00699664083 + 2.76448225602 0.00662763441 + 2.77449849608 0.00627037924 + 2.78451473614 0.00592471016 + 2.79453097619 0.00559046494 + 2.80454721625 0.00526748418 + 2.81456345631 0.00495561130 + 2.82457969637 0.00465469246 + 2.83459593643 0.00436457650 + 2.84461217648 0.00408511489 + 2.85462841654 0.00381616171 + 2.86464465660 0.00355757357 + 2.87466089666 0.00330920955 + 2.88467713672 0.00307093120 + 2.89469337678 0.00284260245 + 2.90470961683 0.00262408958 + 2.91472585689 0.00241526117 + 2.92474209695 0.00221598806 + 2.93475833701 0.00202614333 + 2.94477457707 0.00184560220 + 2.95479081712 0.00167424205 + 2.96480705718 0.00151194235 + 2.97482329724 0.00135858462 + 2.98483953730 0.00121405240 + 2.99485577736 0.00107823121 + 3.00487201741 0.00095100850 + 3.01488825747 0.00083227365 + 3.02490449753 0.00072191789 + 3.03492073759 0.00061983430 + 3.04493697765 0.00052591773 + 3.05495321770 0.00044006484 + 3.06496945776 0.00036217401 + 3.07498569782 0.00029214530 + 3.08500193788 0.00022988048 + 3.09501817794 0.00017528293 + 3.10503441799 0.00012825766 + 3.11505065805 0.00008871127 + 3.12506689811 0.00005655189 + 3.13508313817 0.00003168895 + 3.14509937823 0.00001403377 + 3.15511561828 0.00000349929 + 3.16513185834 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input new file mode 100644 index 000000000..d77804198 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input @@ -0,0 +1,40 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_TZTP_CQ.ion +2 12.0110 C C_PBE_TZTP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_out.ref new file mode 100644 index 000000000..3e3e39e25 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_out.ref @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:16 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 12 H | + | 2 12.011 4.000 6.576 27 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.149821398119368 Ha + PulayMixSC: Pulay iteration 1 residual: 0.15240E-01 + PulayMixSC: reached SCF residual of 0.15240E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.149821398119368 Ha + |* DFT total energy = -13.019777906727267 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 -0.0000000000 -0.1053214359 + force: 2 0.0000000000 0.0000000000 0.1053214359 + force: 3 0.1615601845 -0.0000000000 -0.0944301535 + force: 4 0.1615601845 -0.0000000000 0.0944301535 + force: 5 -0.1615601845 0.0000000000 0.0944301535 + force: 6 -0.1615601845 0.0000000000 -0.0944301535 + + force: Maximum force : 0.16156018(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16444867 Ha/a0 + force: Total stress: -2.92273604 -0.20424302 -3.04167466 GPa + force: Average pressure: 2.05621791 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13150E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 237.410 MB + + Total run time was: 34.270 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion new file mode 100644 index 000000000..9d1eb63b0 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion @@ -0,0 +1,4679 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:45 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 3 zetas + Radii: 6.73 4.93 3.14 +n = 3, l = 1, 3 zetas, perturbative polarisation shell + Radii: 6.73 4.93 3.14 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 6 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 0 1 2 0 0.000000 #orbital l, n, z, is_polarized, population + 494 0.0100068692535466 4.9333865419984724 + 0.00000000000 1.81463089006 + 0.01000686925 1.81437437637 + 0.02001373851 1.81360514342 + 0.03002060776 1.81232473661 + 0.04002747701 1.81053566880 + 0.05003434627 1.80824142191 + 0.06004121552 1.80544643079 + 0.07004808477 1.80215605504 + 0.08005495403 1.79837654432 + 0.09006182328 1.79411499831 + 0.10006869254 1.78937932181 + 0.11007556179 1.78417817568 + 0.12008243104 1.77852092421 + 0.13008930030 1.77241757966 + 0.14009616955 1.76587874442 + 0.15010303880 1.75891555184 + 0.16010990806 1.75153960612 + 0.17011677731 1.74376292213 + 0.18012364656 1.73559786581 + 0.19013051582 1.72705709572 + 0.20013738507 1.71815350655 + 0.21014425432 1.70890017492 + 0.22015112358 1.69931030816 + 0.23015799283 1.68939719650 + 0.24016486209 1.67917416900 + 0.25017173134 1.66865455353 + 0.26017860059 1.65785164114 + 0.27018546985 1.64677865490 + 0.28019233910 1.63544872324 + 0.29019920835 1.62387485792 + 0.30020607761 1.61206993642 + 0.31021294686 1.60004668867 + 0.32021981611 1.58781768787 + 0.33022668537 1.57539534510 + 0.34023355462 1.56279190731 + 0.35024042387 1.55001945845 + 0.36024729313 1.53708992317 + 0.37025416238 1.52401507242 + 0.38026103163 1.51080653095 + 0.39026790089 1.49747578560 + 0.40027477014 1.48403419430 + 0.41028163940 1.47049299496 + 0.42028850865 1.45686331393 + 0.43029537790 1.44315617347 + 0.44030224716 1.42938249767 + 0.45030911641 1.41555311670 + 0.46031598566 1.40167876867 + 0.47032285492 1.38777009911 + 0.48032972417 1.37383765753 + 0.49033659342 1.35989189130 + 0.50034346268 1.34594313618 + 0.51035033193 1.33200160394 + 0.52035720118 1.31807736695 + 0.53036407044 1.30418033973 + 0.54037093969 1.29032025782 + 0.55037780895 1.27650665409 + 0.56038467820 1.26274883274 + 0.57039154745 1.24905584169 + 0.58039841671 1.23543644317 + 0.59040528596 1.22189908361 + 0.60041215521 1.20845186287 + 0.61041902447 1.19510250339 + 0.62042589372 1.18185832010 + 0.63043276297 1.16872619103 + 0.64043963223 1.15571252984 + 0.65044650148 1.14282326020 + 0.66045337073 1.13006379292 + 0.67046023999 1.11743900596 + 0.68046710924 1.10495322805 + 0.69047397849 1.09261022608 + 0.70048084775 1.08041319671 + 0.71048771700 1.06836476232 + 0.72049458626 1.05646697166 + 0.73050145551 1.04472130519 + 0.74050832476 1.03312868525 + 0.75051519402 1.02168949090 + 0.76052206327 1.01040357759 + 0.77052893252 0.99927030116 + 0.78053580178 0.98828854621 + 0.79054267103 0.97745675837 + 0.80054954028 0.96677298018 + 0.81055640954 0.95623489014 + 0.82056327879 0.94583984437 + 0.83057014804 0.93558492051 + 0.84057701730 0.92546696323 + 0.85058388655 0.91548263067 + 0.86059075581 0.90562844144 + 0.87059762506 0.89590082136 + 0.88060449431 0.88629614945 + 0.89061136357 0.87681080257 + 0.90061823282 0.86744119810 + 0.91062510207 0.85818383416 + 0.92063197133 0.84903532681 + 0.93063884058 0.83999244390 + 0.94064570983 0.83105213496 + 0.95065257909 0.82221155702 + 0.96065944834 0.81346809583 + 0.97066631759 0.80481938253 + 0.98067318685 0.79626330535 + 0.99068005610 0.78779801636 + 1.00068692535 0.77942193352 + 1.01069379461 0.77113373967 + 1.02070066386 0.76293235374 + 1.03070753312 0.75481681012 + 1.04071440237 0.74678616363 + 1.05072127162 0.73883947538 + 1.06072814088 0.73097581961 + 1.07073501013 0.72319428114 + 1.08074187938 0.71549395530 + 1.09074874864 0.70787394791 + 1.10075561789 0.70033337525 + 1.11076248714 0.69287136387 + 1.12076935640 0.68548705054 + 1.13077622565 0.67817958211 + 1.14078309490 0.67094811544 + 1.15078996416 0.66379181726 + 1.16079683341 0.65670986409 + 1.17080370266 0.64970144211 + 1.18081057192 0.64276574705 + 1.19081744117 0.63590198414 + 1.20082431043 0.62910936793 + 1.21083117968 0.62238712225 + 1.22083804893 0.61573448007 + 1.23084491819 0.60915068339 + 1.24085178744 0.60263498316 + 1.25085865669 0.59618663917 + 1.26086552595 0.58980491996 + 1.27087239520 0.58348910267 + 1.28087926445 0.57723847301 + 1.29088613371 0.57105232510 + 1.30089300296 0.56492996142 + 1.31089987221 0.55887069267 + 1.32090674147 0.55287383768 + 1.33091361072 0.54693872333 + 1.34092047998 0.54106468445 + 1.35092734923 0.53525106370 + 1.36093421848 0.52949721152 + 1.37094108774 0.52380248599 + 1.38094795699 0.51816625275 + 1.39095482624 0.51258788493 + 1.40096169550 0.50706676301 + 1.41096856475 0.50160227480 + 1.42097543400 0.49619381527 + 1.43098230326 0.49084078653 + 1.44098917251 0.48554259769 + 1.45099604176 0.48029866480 + 1.46100291102 0.47510841076 + 1.47100978027 0.46997126523 + 1.48101664952 0.46488666453 + 1.49102351878 0.45985405159 + 1.50103038803 0.45487287584 + 1.51103725729 0.44994259312 + 1.52104412654 0.44506266564 + 1.53105099579 0.44023256186 + 1.54105786505 0.43545175642 + 1.55106473430 0.43071973006 + 1.56107160355 0.42603596957 + 1.57107847281 0.42139996766 + 1.58108534206 0.41681122292 + 1.59109221131 0.41226923975 + 1.60109908057 0.40777352825 + 1.61110594982 0.40332360420 + 1.62111281907 0.39891898894 + 1.63111968833 0.39455920930 + 1.64112655758 0.39024379757 + 1.65113342684 0.38597229139 + 1.66114029609 0.38174423369 + 1.67114716534 0.37755917265 + 1.68115403460 0.37341666158 + 1.69116090385 0.36931625890 + 1.70116777310 0.36525752805 + 1.71117464236 0.36124003743 + 1.72118151161 0.35726336036 + 1.73118838086 0.35332707496 + 1.74119525012 0.34943076415 + 1.75120211937 0.34557401555 + 1.76120898862 0.34175642142 + 1.77121585788 0.33797757864 + 1.78122272713 0.33423708860 + 1.79122959638 0.33053455717 + 1.80123646564 0.32686959463 + 1.81124333489 0.32324181563 + 1.82125020415 0.31965083911 + 1.83125707340 0.31609628828 + 1.84126394265 0.31257779053 + 1.85127081191 0.30909497739 + 1.86127768116 0.30564748448 + 1.87128455041 0.30223495147 + 1.88129141967 0.29885702200 + 1.89129828892 0.29551334365 + 1.90130515817 0.29220356789 + 1.91131202743 0.28892735003 + 1.92131889668 0.28568434914 + 1.93132576593 0.28247422807 + 1.94133263519 0.27929665334 + 1.95133950444 0.27615129512 + 1.96134637370 0.27303782720 + 1.97135324295 0.26995592690 + 1.98136011220 0.26690527507 + 1.99136698146 0.26388555603 + 2.00137385071 0.26089645753 + 2.01138071996 0.25793767068 + 2.02138758922 0.25500888998 + 2.03139445847 0.25210981318 + 2.04140132772 0.24924014133 + 2.05140819698 0.24639957868 + 2.06141506623 0.24358783269 + 2.07142193548 0.24080461394 + 2.08142880474 0.23804963611 + 2.09143567399 0.23532261599 + 2.10144254324 0.23262327336 + 2.11144941250 0.22995133103 + 2.12145628175 0.22730651473 + 2.13146315101 0.22468855316 + 2.14147002026 0.22209717789 + 2.15147688951 0.21953212334 + 2.16148375877 0.21699312677 + 2.17149062802 0.21447992822 + 2.18149749727 0.21199227048 + 2.19150436653 0.20952989909 + 2.20151123578 0.20709256226 + 2.21151810503 0.20468001088 + 2.22152497429 0.20229199846 + 2.23153184354 0.19992828111 + 2.24153871279 0.19758861752 + 2.25154558205 0.19527276892 + 2.26155245130 0.19298049906 + 2.27155932056 0.19071157416 + 2.28156618981 0.18846576291 + 2.29157305906 0.18624283642 + 2.30157992832 0.18404256821 + 2.31158679757 0.18186473417 + 2.32159366682 0.17970911255 + 2.33160053608 0.17757548389 + 2.34160740533 0.17546363107 + 2.35161427458 0.17337333920 + 2.36162114384 0.17130439567 + 2.37162801309 0.16925659007 + 2.38163488234 0.16722971419 + 2.39164175160 0.16522356201 + 2.40164862085 0.16323792962 + 2.41165549010 0.16127261528 + 2.42166235936 0.15932741932 + 2.43166922861 0.15740214417 + 2.44167609787 0.15549659431 + 2.45168296712 0.15361057624 + 2.46168983637 0.15174389850 + 2.47169670563 0.14989637160 + 2.48170357488 0.14806780804 + 2.49171044413 0.14625802224 + 2.50171731339 0.14446683057 + 2.51172418264 0.14269405131 + 2.52173105189 0.14093950461 + 2.53173792115 0.13920301251 + 2.54174479040 0.13748439886 + 2.55175165965 0.13578348939 + 2.56175852891 0.13410011159 + 2.57176539816 0.13243409478 + 2.58177226742 0.13078527001 + 2.59177913667 0.12915347011 + 2.60178600592 0.12753852965 + 2.61179287518 0.12594028489 + 2.62179974443 0.12435857380 + 2.63180661368 0.12279323603 + 2.64181348294 0.12124411290 + 2.65182035219 0.11971104736 + 2.66182722144 0.11819388399 + 2.67183409070 0.11669246901 + 2.68184095995 0.11520665018 + 2.69184782920 0.11373627689 + 2.70185469846 0.11228120005 + 2.71186156771 0.11084127215 + 2.72186843696 0.10941634719 + 2.73187530622 0.10800628067 + 2.74188217547 0.10661092963 + 2.75188904473 0.10523015254 + 2.76189591398 0.10386380938 + 2.77190278323 0.10251176155 + 2.78190965249 0.10117387191 + 2.79191652174 0.09985000472 + 2.80192339099 0.09854002567 + 2.81193026025 0.09724380182 + 2.82193712950 0.09596120163 + 2.83194399875 0.09469209489 + 2.84195086801 0.09343635278 + 2.85195773726 0.09219384779 + 2.86196460651 0.09096445374 + 2.87197147577 0.08974804576 + 2.88197834502 0.08854450026 + 2.89198521427 0.08735369494 + 2.90199208353 0.08617550879 + 2.91199895278 0.08500982202 + 2.92200582204 0.08385651609 + 2.93201269129 0.08271547371 + 2.94201956054 0.08158657878 + 2.95202642980 0.08046971642 + 2.96203329905 0.07936477293 + 2.97204016830 0.07827163580 + 2.98204703756 0.07719019368 + 2.99205390681 0.07612033637 + 3.00206077606 0.07506195483 + 3.01206764532 0.07401494112 + 3.02207451457 0.07297918845 + 3.03208138382 0.07195459111 + 3.04208825308 0.07094104451 + 3.05209512233 0.06993844512 + 3.06210199159 0.06894669051 + 3.07210886084 0.06796567929 + 3.08211573009 0.06699531112 + 3.09212259935 0.06603548672 + 3.10212946860 0.06508610781 + 3.11213633785 0.06414707714 + 3.12214320711 0.06321829849 + 3.13215007636 0.06229967659 + 3.14215694561 0.06139111719 + 3.15216381487 0.06049252702 + 3.16217068412 0.05960381374 + 3.17217755337 0.05872488600 + 3.18218442263 0.05785565338 + 3.19219129188 0.05699602640 + 3.20219816113 0.05614591650 + 3.21220503039 0.05530523602 + 3.22221189964 0.05447389825 + 3.23221876890 0.05365181734 + 3.24222563815 0.05283890833 + 3.25223250740 0.05203508714 + 3.26223937666 0.05124027057 + 3.27224624591 0.05045437626 + 3.28225311516 0.04967732271 + 3.29225998442 0.04890902927 + 3.30226685367 0.04814941610 + 3.31227372292 0.04739840419 + 3.32228059218 0.04665591536 + 3.33228746143 0.04592187221 + 3.34229433068 0.04519619814 + 3.35230119994 0.04447881737 + 3.36230806919 0.04376965486 + 3.37231493845 0.04306863635 + 3.38232180770 0.04237568836 + 3.39232867695 0.04169073816 + 3.40233554621 0.04101371374 + 3.41234241546 0.04034454387 + 3.42234928471 0.03968315802 + 3.43235615397 0.03902948638 + 3.44236302322 0.03838345989 + 3.45236989247 0.03774501016 + 3.46237676173 0.03711406952 + 3.47238363098 0.03649057097 + 3.48239050023 0.03587444823 + 3.49239736949 0.03526563567 + 3.50240423874 0.03466406833 + 3.51241110799 0.03406968192 + 3.52241797725 0.03348241281 + 3.53242484650 0.03290219802 + 3.54243171576 0.03232897518 + 3.55243858501 0.03176268260 + 3.56244545426 0.03120325918 + 3.57245232352 0.03065064446 + 3.58245919277 0.03010477859 + 3.59246606202 0.02956560232 + 3.60247293128 0.02903305702 + 3.61247980053 0.02850708463 + 3.62248666978 0.02798762768 + 3.63249353904 0.02747462930 + 3.64250040829 0.02696803318 + 3.65250727754 0.02646778358 + 3.66251414680 0.02597382532 + 3.67252101605 0.02548610379 + 3.68252788531 0.02500456490 + 3.69253475456 0.02452915514 + 3.70254162381 0.02405982151 + 3.71254849307 0.02359651156 + 3.72255536232 0.02313917336 + 3.73256223157 0.02268775549 + 3.74256910083 0.02224220706 + 3.75257597008 0.02180247768 + 3.76258283933 0.02136851748 + 3.77258970859 0.02094027705 + 3.78259657784 0.02051770752 + 3.79260344709 0.02010076048 + 3.80261031635 0.01968938800 + 3.81261718560 0.01928354264 + 3.82262405485 0.01888317741 + 3.83263092411 0.01848824582 + 3.84263779336 0.01809870181 + 3.85264466262 0.01771449979 + 3.86265153187 0.01733559462 + 3.87265840112 0.01696194160 + 3.88266527038 0.01659349649 + 3.89267213963 0.01623021545 + 3.90267900888 0.01587205511 + 3.91268587814 0.01551897251 + 3.92269274739 0.01517092511 + 3.93269961664 0.01482787079 + 3.94270648590 0.01448976785 + 3.95271335515 0.01415657498 + 3.96272022440 0.01382825129 + 3.97272709366 0.01350475629 + 3.98273396291 0.01318604989 + 3.99274083217 0.01287209236 + 4.00274770142 0.01256284440 + 4.01275457067 0.01225826706 + 4.02276143993 0.01195832178 + 4.03276830918 0.01166297037 + 4.04277517843 0.01137217503 + 4.05278204769 0.01108589830 + 4.06278891694 0.01080410308 + 4.07279578619 0.01052675266 + 4.08280265545 0.01025381066 + 4.09280952470 0.00998524104 + 4.10281639395 0.00972100814 + 4.11282326321 0.00946107662 + 4.12283013246 0.00920541147 + 4.13283700171 0.00895397805 + 4.14284387097 0.00870674202 + 4.15285074022 0.00846366937 + 4.16285760948 0.00822472644 + 4.17286447873 0.00798987987 + 4.18287134798 0.00775909661 + 4.19287821724 0.00753234396 + 4.20288508649 0.00730958949 + 4.21289195574 0.00709080110 + 4.22289882500 0.00687594699 + 4.23290569425 0.00666499567 + 4.24291256350 0.00645791592 + 4.25291943276 0.00625467685 + 4.26292630201 0.00605524783 + 4.27293317126 0.00585959855 + 4.28294004052 0.00566769895 + 4.29294690977 0.00547951928 + 4.30295377903 0.00529503006 + 4.31296064828 0.00511420208 + 4.32296751753 0.00493700641 + 4.33297438679 0.00476341439 + 4.34298125604 0.00459339763 + 4.35298812529 0.00442692800 + 4.36299499455 0.00426397762 + 4.37300186380 0.00410451890 + 4.38300873305 0.00394852448 + 4.39301560231 0.00379596726 + 4.40302247156 0.00364682040 + 4.41302934081 0.00350105728 + 4.42303621007 0.00335865158 + 4.43304307932 0.00321957716 + 4.44304994857 0.00308380816 + 4.45305681783 0.00295131895 + 4.46306368708 0.00282208413 + 4.47307055634 0.00269607854 + 4.48307742559 0.00257327725 + 4.49308429484 0.00245365554 + 4.50309116410 0.00233718894 + 4.51309803335 0.00222385320 + 4.52310490260 0.00211362428 + 4.53311177186 0.00200647836 + 4.54311864111 0.00190239185 + 4.55312551036 0.00180134136 + 4.56313237962 0.00170330371 + 4.57313924887 0.00160825594 + 4.58314611812 0.00151617530 + 4.59315298738 0.00142703923 + 4.60315985663 0.00134082540 + 4.61316672588 0.00125751164 + 4.62317359514 0.00117707603 + 4.63318046439 0.00109949680 + 4.64318733365 0.00102475241 + 4.65319420290 0.00095282149 + 4.66320107215 0.00088368288 + 4.67320794141 0.00081731558 + 4.68321481066 0.00075369882 + 4.69322167991 0.00069281198 + 4.70322854917 0.00063463464 + 4.71323541842 0.00057914655 + 4.72324228767 0.00052632766 + 4.73324915693 0.00047615808 + 4.74325602618 0.00042861809 + 4.75326289543 0.00038368817 + 4.76326976469 0.00034134895 + 4.77327663394 0.00030158124 + 4.78328350320 0.00026436603 + 4.79329037245 0.00022968445 + 4.80329724170 0.00019751781 + 4.81330411096 0.00016784760 + 4.82331098021 0.00014065545 + 4.83331784946 0.00011592316 + 4.84332471872 0.00009363268 + 4.85333158797 0.00007376614 + 4.86333845722 0.00005630580 + 4.87334532648 0.00004123410 + 4.88335219573 0.00002853352 + 4.89335906498 0.00001818685 + 4.90336593424 0.00001017702 + 4.91337280349 0.00000448709 + 4.92337967274 0.00000110029 + 4.93338654200 0.00000000000 + 0 1 3 0 0.000000 #orbital l, n, z, is_polarized, population + 314 0.0100170843787149 3.1353474105377774 + 0.00000000000 2.38066178276 + 0.01001708438 2.38028386095 + 0.02003416876 2.37915055442 + 0.03005125314 2.37726415738 + 0.04006833751 2.37462840057 + 0.05008542189 2.37124845350 + 0.06010250627 2.36713090035 + 0.07011959065 2.36228369805 + 0.08013667503 2.35671612469 + 0.09015375941 2.35043871992 + 0.10017084379 2.34346321821 + 0.11018792817 2.33580247585 + 0.12020501254 2.32747039277 + 0.13022209692 2.31848182990 + 0.14023918130 2.30885252337 + 0.15025626568 2.29859899641 + 0.16027335006 2.28773847006 + 0.17029043444 2.27628877374 + 0.18030751882 2.26426825665 + 0.19032460320 2.25169570100 + 0.20034168757 2.23859023805 + 0.21035877195 2.22497126767 + 0.22037585633 2.21085838229 + 0.23039294071 2.19627129597 + 0.24041002509 2.18122977902 + 0.25042710947 2.16575359864 + 0.26044419385 2.14986246621 + 0.27046127823 2.13357599103 + 0.28047836260 2.11691364097 + 0.29049544698 2.09989470987 + 0.30051253136 2.08253829151 + 0.31052961574 2.06486326016 + 0.32054670012 2.04688825704 + 0.33056378450 2.02863168253 + 0.34058086888 2.01011169327 + 0.35059795326 1.99134620407 + 0.36061503763 1.97235289339 + 0.37063212201 1.95314921195 + 0.38064920639 1.93375239375 + 0.39066629077 1.91417946857 + 0.40068337515 1.89444727530 + 0.41070045953 1.87457247515 + 0.42071754391 1.85457156419 + 0.43073462828 1.83446088435 + 0.44075171266 1.81425663215 + 0.45076879704 1.79397486484 + 0.46078588142 1.77363150305 + 0.47080296580 1.75324232979 + 0.48082005018 1.73282298522 + 0.49083713456 1.71238895723 + 0.50085421894 1.69195556722 + 0.51087130331 1.67153795148 + 0.52088838769 1.65115103801 + 0.53090547207 1.63080951896 + 0.54092255645 1.61052781887 + 0.55093964083 1.59032005947 + 0.56095672521 1.57020002070 + 0.57097380959 1.55018109967 + 0.58099089397 1.53027626673 + 0.59100797834 1.51049802077 + 0.60102506272 1.49085834334 + 0.61104214710 1.47136865298 + 0.62105923148 1.45203976041 + 0.63107631586 1.43288182507 + 0.64109340024 1.41390431447 + 0.65111048462 1.39511596629 + 0.66112756900 1.37652475466 + 0.67114465337 1.35813786083 + 0.68116173775 1.33996164913 + 0.69117882213 1.32200164870 + 0.70119590651 1.30426254136 + 0.71121299089 1.28674815619 + 0.72123007527 1.26946147088 + 0.73124715965 1.25240462026 + 0.74126424402 1.23557891185 + 0.75128132840 1.21898484855 + 0.76129841278 1.20262215826 + 0.77131549716 1.18648983013 + 0.78133258154 1.17058615716 + 0.79134966592 1.15490878463 + 0.80136675030 1.13945476378 + 0.81138383468 1.12422061019 + 0.82140091905 1.10920236604 + 0.83141800343 1.09439566555 + 0.84143508781 1.07979580275 + 0.85145217219 1.06539780065 + 0.86146925657 1.05119648106 + 0.87148634095 1.03718653400 + 0.88150342533 1.02336258592 + 0.89152050971 1.00971926583 + 0.90153759408 0.99625126841 + 0.91155467846 0.98295341342 + 0.92157176284 0.96982070060 + 0.93158884722 0.95684835939 + 0.94160593160 0.94403189287 + 0.95162301598 0.93136711545 + 0.96164010036 0.91885018384 + 0.97165718474 0.90647762103 + 0.98167426911 0.89424633309 + 0.99169135349 0.88215361840 + 1.00170843787 0.87019716987 + 1.01172552225 0.85837507412 + 1.02174260663 0.84668575309 + 1.03175969101 0.83512778448 + 1.04177677539 0.82369976465 + 1.05179385977 0.81240030412 + 1.06181094414 0.80122803130 + 1.07182802852 0.79018159050 + 1.08184511290 0.77925964157 + 1.09186219728 0.76846086002 + 1.10187928166 0.75778393676 + 1.11189636604 0.74722757801 + 1.12191345042 0.73679050512 + 1.13193053479 0.72647145439 + 1.14194761917 0.71626917695 + 1.15196470355 0.70618243860 + 1.16198178793 0.69621001960 + 1.17199887231 0.68635071460 + 1.18201595669 0.67660333238 + 1.19203304107 0.66696669579 + 1.20205012545 0.65743964153 + 1.21206720982 0.64802102003 + 1.22208429420 0.63870969529 + 1.23210137858 0.62950454470 + 1.24211846296 0.62040445892 + 1.25213554734 0.61140834170 + 1.26215263172 0.60251510975 + 1.27216971610 0.59372369259 + 1.28218680048 0.58503303239 + 1.29220388485 0.57644208380 + 1.30222096923 0.56794981387 + 1.31223805361 0.55955520181 + 1.32225513799 0.55125723893 + 1.33227222237 0.54305492844 + 1.34228930675 0.53494728533 + 1.35230639113 0.52693333623 + 1.36232347551 0.51901211924 + 1.37234055988 0.51118268384 + 1.38235764426 0.50344409070 + 1.39237472864 0.49579541157 + 1.40239181302 0.48823572915 + 1.41240889740 0.48076413693 + 1.42242598178 0.47337973908 + 1.43244306616 0.46608165028 + 1.44246015053 0.45886899565 + 1.45247723491 0.45174091056 + 1.46249431929 0.44469654054 + 1.47251140367 0.43773504112 + 1.48252848805 0.43085557775 + 1.49254557243 0.42405732563 + 1.50256265681 0.41733946959 + 1.51257974119 0.41070120400 + 1.52259682556 0.40414173262 + 1.53261390994 0.39766026850 + 1.54263099432 0.39125603384 + 1.55264807870 0.38492825989 + 1.56266516308 0.37867618683 + 1.57268224746 0.37249906365 + 1.58269933184 0.36639614805 + 1.59271641622 0.36036670630 + 1.60273350059 0.35441001317 + 1.61275058497 0.34852535179 + 1.62276766935 0.34271201356 + 1.63278475373 0.33696929802 + 1.64280183811 0.33129651279 + 1.65281892249 0.32569297339 + 1.66283600687 0.32015800322 + 1.67285309125 0.31469093343 + 1.68287017562 0.30929110278 + 1.69288726000 0.30395785760 + 1.70290434438 0.29869055166 + 1.71292142876 0.29348854607 + 1.72293851314 0.28835120922 + 1.73295559752 0.28327791663 + 1.74297268190 0.27826805092 + 1.75298976628 0.27332100168 + 1.76300685065 0.26843616537 + 1.77302393503 0.26361294528 + 1.78304101941 0.25885075140 + 1.79305810379 0.25414900033 + 1.80307518817 0.24950711524 + 1.81309227255 0.24492452575 + 1.82310935693 0.24040066785 + 1.83312644130 0.23593498381 + 1.84314352568 0.23152692214 + 1.85316061006 0.22717593747 + 1.86317769444 0.22288149049 + 1.87319477882 0.21864304787 + 1.88321186320 0.21446008216 + 1.89322894758 0.21033207179 + 1.90324603196 0.20625850089 + 1.91326311633 0.20223885930 + 1.92328020071 0.19827264248 + 1.93329728509 0.19435935141 + 1.94331436947 0.19049849255 + 1.95333145385 0.18668957775 + 1.96334853823 0.18293212423 + 1.97336562261 0.17922565443 + 1.98338270699 0.17556969603 + 1.99339979136 0.17196378184 + 2.00341687574 0.16840744974 + 2.01343396012 0.16490024263 + 2.02345104450 0.16144170835 + 2.03346812888 0.15803139965 + 2.04348521326 0.15466887408 + 2.05350229764 0.15135369401 + 2.06351938202 0.14808542647 + 2.07353646639 0.14486364320 + 2.08355355077 0.14168792049 + 2.09357063515 0.13855783922 + 2.10358771953 0.13547298474 + 2.11360480391 0.13243294683 + 2.12362188829 0.12943731967 + 2.13363897267 0.12648570177 + 2.14365605704 0.12357769593 + 2.15367314142 0.12071290915 + 2.16369022580 0.11789095264 + 2.17370731018 0.11511144173 + 2.18372439456 0.11237399584 + 2.19374147894 0.10967823843 + 2.20375856332 0.10702379693 + 2.21377564770 0.10441030274 + 2.22379273207 0.10183739112 + 2.23380981645 0.09930470123 + 2.24382690083 0.09681187600 + 2.25384398521 0.09435856215 + 2.26386106959 0.09194441010 + 2.27387815397 0.08956907396 + 2.28389523835 0.08723221150 + 2.29391232273 0.08493348404 + 2.30392940710 0.08267255651 + 2.31394649148 0.08044909731 + 2.32396357586 0.07826277835 + 2.33398066024 0.07611327495 + 2.34399774462 0.07400026587 + 2.35401482900 0.07192343320 + 2.36403191338 0.06988246236 + 2.37404899776 0.06787704207 + 2.38406608213 0.06590686430 + 2.39408316651 0.06397162423 + 2.40410025089 0.06207102023 + 2.41411733527 0.06020475381 + 2.42413441965 0.05837252959 + 2.43415150403 0.05657405529 + 2.44416858841 0.05480904166 + 2.45418567279 0.05307720246 + 2.46420275716 0.05137825444 + 2.47421984154 0.04971191729 + 2.48423692592 0.04807791362 + 2.49425401030 0.04647596893 + 2.50427109468 0.04490581158 + 2.51428817906 0.04336717273 + 2.52430526344 0.04185978636 + 2.53432234781 0.04038338921 + 2.54433943219 0.03893772074 + 2.55435651657 0.03752252314 + 2.56437360095 0.03613754125 + 2.57439068533 0.03478252260 + 2.58440776971 0.03345721729 + 2.59442485409 0.03216137805 + 2.60444193847 0.03089476018 + 2.61445902284 0.02965712149 + 2.62447610722 0.02844822234 + 2.63449319160 0.02726782555 + 2.64451027598 0.02611569640 + 2.65452736036 0.02499160264 + 2.66454444474 0.02389531438 + 2.67456152912 0.02282660415 + 2.68457861350 0.02178524684 + 2.69459569787 0.02077101965 + 2.70461278225 0.01978370212 + 2.71462986663 0.01882307606 + 2.72464695101 0.01788892555 + 2.73466403539 0.01698103691 + 2.74468111977 0.01609919867 + 2.75469820415 0.01524320155 + 2.76471528853 0.01441283847 + 2.77473237290 0.01360790447 + 2.78474945728 0.01282819673 + 2.79476654166 0.01207351452 + 2.80478362604 0.01134365920 + 2.81480071042 0.01063843420 + 2.82481779480 0.00995764499 + 2.83483487918 0.00930109903 + 2.84485196356 0.00866860582 + 2.85486904793 0.00805997681 + 2.86488613231 0.00747502540 + 2.87490321669 0.00691356695 + 2.88492030107 0.00637541872 + 2.89493738545 0.00586039988 + 2.90495446983 0.00536833145 + 2.91497155421 0.00489903634 + 2.92498863858 0.00445233928 + 2.93500572296 0.00402806681 + 2.94502280734 0.00362604729 + 2.95503989172 0.00324611086 + 2.96505697610 0.00288808940 + 2.97507406048 0.00255181656 + 2.98509114486 0.00223712771 + 2.99510822924 0.00194385991 + 3.00512531361 0.00167185194 + 3.01514239799 0.00142094422 + 3.02515948237 0.00119097886 + 3.03517656675 0.00098179959 + 3.04519365113 0.00079325175 + 3.05521073551 0.00062518231 + 3.06522781989 0.00047743980 + 3.07524490427 0.00034987435 + 3.08526198864 0.00024233762 + 3.09527907302 0.00015468283 + 3.10529615740 0.00008676457 + 3.11531324178 0.00003843916 + 3.12533032616 0.00000956450 + 3.13534741054 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 + 1 2 2 1 0.000000 #orbital l, n, z, is_polarized, population + 494 0.0100068692535466 4.9333865419984724 + 0.00000000000 2.46643351879 + 0.01000686925 2.35818949831 + 0.02001373851 2.28661126062 + 0.03002060776 2.23106137923 + 0.04002747701 2.18361850230 + 0.05003434627 2.14123125704 + 0.06004121552 2.10234884030 + 0.07004808477 2.06606218903 + 0.08005495403 2.03178962459 + 0.09006182328 1.99913636570 + 0.10006869254 1.96782296302 + 0.11007556179 1.93764525275 + 0.12008243104 1.90845029255 + 0.13008930030 1.88012106957 + 0.14009616955 1.85256633907 + 0.15010303880 1.82571362710 + 0.16010990806 1.79950427564 + 0.17011677731 1.77388986005 + 0.18012364656 1.74882956218 + 0.19013051582 1.72428823021 + 0.20013738507 1.70023494570 + 0.21014425432 1.67664197334 + 0.22015112358 1.65348400487 + 0.23015799283 1.63073763076 + 0.24016486209 1.60838098929 + 0.25017173134 1.58639355276 + 0.26017860059 1.56475601806 + 0.27018546985 1.54345027442 + 0.28019233910 1.52245942517 + 0.29019920835 1.50176784398 + 0.30020607761 1.48136124881 + 0.31021294686 1.46122677973 + 0.32021981611 1.44135306890 + 0.33022668537 1.42173029375 + 0.34023355462 1.40235020611 + 0.35024042387 1.38320613298 + 0.36024729313 1.36429294570 + 0.37025416238 1.34560699688 + 0.38026103163 1.32714602593 + 0.39026790089 1.30890903537 + 0.40027477014 1.29089614165 + 0.41028163940 1.27310840498 + 0.42028850865 1.25554764381 + 0.43029537790 1.23821623947 + 0.44030224716 1.22111693742 + 0.45030911641 1.20425265113 + 0.46031598566 1.18762627432 + 0.47032285492 1.17124050691 + 0.48032972417 1.15509769946 + 0.49033659342 1.13919971989 + 0.50034346268 1.12354784531 + 0.51035033193 1.10814268100 + 0.52035720118 1.09298410738 + 0.53036407044 1.07807125489 + 0.54037093969 1.06340250557 + 0.55037780895 1.04897551974 + 0.56038467820 1.03478728443 + 0.57039154745 1.02083418119 + 0.58039841671 1.00711206836 + 0.59040528596 0.99361637481 + 0.60041215521 0.98034220006 + 0.61041902447 0.96728441715 + 0.62042589372 0.95443777407 + 0.63043276297 0.94179698985 + 0.64043963223 0.92935684267 + 0.65044650148 0.91711224662 + 0.66045337073 0.90505831559 + 0.67046023999 0.89319041246 + 0.68046710924 0.88150418312 + 0.69047397849 0.86999557515 + 0.70048084775 0.85866084151 + 0.71048771700 0.84749653101 + 0.72049458626 0.83649943616 + 0.73050145551 0.82566646318 + 0.74050832476 0.81499457568 + 0.75051519402 0.80448080295 + 0.76052206327 0.79412223667 + 0.77052893252 0.78391602977 + 0.78053580178 0.77385939519 + 0.79054267103 0.76394960467 + 0.80054954028 0.75418398767 + 0.81055640954 0.74455993032 + 0.82056327879 0.73507487439 + 0.83057014804 0.72572631636 + 0.84057701730 0.71651180648 + 0.85058388655 0.70742894782 + 0.86059075581 0.69847539543 + 0.87059762506 0.68964885540 + 0.88060449431 0.68094708397 + 0.89061136357 0.67236788667 + 0.90061823282 0.66390911733 + 0.91062510207 0.65556867727 + 0.92063197133 0.64734451424 + 0.93063884058 0.63923462157 + 0.94064570983 0.63123703716 + 0.95065257909 0.62334984249 + 0.96065944834 0.61557116162 + 0.97066631759 0.60789916017 + 0.98067318685 0.60033204434 + 0.99068005610 0.59286805978 + 1.00068692535 0.58550549062 + 1.01069379461 0.57824265837 + 1.02070066386 0.57107792090 + 1.03070753312 0.56400967136 + 1.04071440237 0.55703633721 + 1.05072127162 0.55015637915 + 1.06072814088 0.54336829027 + 1.07073501013 0.53667059507 + 1.08074187938 0.53006184861 + 1.09074874864 0.52354063570 + 1.10075561789 0.51710557001 + 1.11076248714 0.51075529337 + 1.12076935640 0.50448847497 + 1.13077622565 0.49830381064 + 1.14078309490 0.49220002215 + 1.15078996416 0.48617585657 + 1.16079683341 0.48023008554 + 1.17080370266 0.47436150470 + 1.18081057192 0.46856893308 + 1.19081744117 0.46285121246 + 1.20082431043 0.45720720687 + 1.21083117968 0.45163580196 + 1.22083804893 0.44613590456 + 1.23084491819 0.44070644206 + 1.24085178744 0.43534636201 + 1.25085865669 0.43005463154 + 1.26086552595 0.42483023698 + 1.27087239520 0.41967218333 + 1.28087926445 0.41457949389 + 1.29088613371 0.40955120976 + 1.30089300296 0.40458638947 + 1.31089987221 0.39968410858 + 1.32090674147 0.39484345928 + 1.33091361072 0.39006354998 + 1.34092047998 0.38534350499 + 1.35092734923 0.38068246414 + 1.36093421848 0.37607958245 + 1.37094108774 0.37153402974 + 1.38094795699 0.36704499038 + 1.39095482624 0.36261166289 + 1.40096169550 0.35823325972 + 1.41096856475 0.35390900685 + 1.42097543400 0.34963814357 + 1.43098230326 0.34541992216 + 1.44098917251 0.34125360763 + 1.45099604176 0.33713847745 + 1.46100291102 0.33307382124 + 1.47100978027 0.32905894060 + 1.48101664952 0.32509314878 + 1.49102351878 0.32117577048 + 1.50103038803 0.31730614159 + 1.51103725729 0.31348360899 + 1.52104412654 0.30970753029 + 1.53105099579 0.30597727364 + 1.54105786505 0.30229221749 + 1.55106473430 0.29865175041 + 1.56107160355 0.29505527084 + 1.57107847281 0.29150218697 + 1.58108534206 0.28799191645 + 1.59109221131 0.28452388630 + 1.60109908057 0.28109753263 + 1.61110594982 0.27771230055 + 1.62111281907 0.27436764391 + 1.63111968833 0.27106302522 + 1.64112655758 0.26779791538 + 1.65113342684 0.26457179362 + 1.66114029609 0.26138414726 + 1.67114716534 0.25823447160 + 1.68115403460 0.25512226975 + 1.69116090385 0.25204705250 + 1.70116777310 0.24900833814 + 1.71117464236 0.24600565235 + 1.72118151161 0.24303852806 + 1.73118838086 0.24010650530 + 1.74119525012 0.23720913107 + 1.75120211937 0.23434595923 + 1.76120898862 0.23151655034 + 1.77121585788 0.22872047157 + 1.78122272713 0.22595729656 + 1.79122959638 0.22322660533 + 1.80123646564 0.22052798410 + 1.81124333489 0.21786102527 + 1.82125020415 0.21522532722 + 1.83125707340 0.21262049426 + 1.84126394265 0.21004613651 + 1.85127081191 0.20750186979 + 1.86127768116 0.20498731552 + 1.87128455041 0.20250210063 + 1.88129141967 0.20004585745 + 1.89129828892 0.19761822364 + 1.90130515817 0.19521884206 + 1.91131202743 0.19284736072 + 1.92131889668 0.19050343267 + 1.93132576593 0.18818671589 + 1.94133263519 0.18589687326 + 1.95133950444 0.18363357245 + 1.96134637370 0.18139648580 + 1.97135324295 0.17918529032 + 1.98136011220 0.17699966755 + 1.99136698146 0.17483930349 + 2.00137385071 0.17270388857 + 2.01138071996 0.17059311751 + 2.02138758922 0.16850668930 + 2.03139445847 0.16644430711 + 2.04140132772 0.16440567823 + 2.05140819698 0.16239051399 + 2.06141506623 0.16039852971 + 2.07142193548 0.15842944460 + 2.08142880474 0.15648298176 + 2.09143567399 0.15455886804 + 2.10144254324 0.15265683405 + 2.11144941250 0.15077661406 + 2.12145628175 0.14891794595 + 2.13146315101 0.14708057115 + 2.14147002026 0.14526423460 + 2.15147688951 0.14346868466 + 2.16148375877 0.14169367311 + 2.17149062802 0.13993895503 + 2.18149749727 0.13820428881 + 2.19150436653 0.13648943606 + 2.20151123578 0.13479416158 + 2.21151810503 0.13311823329 + 2.22152497429 0.13146142222 + 2.23153184354 0.12982350240 + 2.24153871279 0.12820425090 + 2.25154558205 0.12660344769 + 2.26155245130 0.12502087566 + 2.27155932056 0.12345632058 + 2.28156618981 0.12190957099 + 2.29157305906 0.12038041824 + 2.30157992832 0.11886865640 + 2.31158679757 0.11737408223 + 2.32159366682 0.11589649513 + 2.33160053608 0.11443569713 + 2.34160740533 0.11299149282 + 2.35161427458 0.11156368933 + 2.36162114384 0.11015209629 + 2.37162801309 0.10875652580 + 2.38163488234 0.10737679236 + 2.39164175160 0.10601271289 + 2.40164862085 0.10466410665 + 2.41165549010 0.10333079523 + 2.42166235936 0.10201260249 + 2.43166922861 0.10070935458 + 2.44167609787 0.09942087985 + 2.45168296712 0.09814700884 + 2.46168983637 0.09688757427 + 2.47169670563 0.09564241098 + 2.48170357488 0.09441135590 + 2.49171044413 0.09319424806 + 2.50171731339 0.09199092849 + 2.51172418264 0.09080124028 + 2.52173105189 0.08962502847 + 2.53173792115 0.08846214008 + 2.54174479040 0.08731242404 + 2.55175165965 0.08617573119 + 2.56175852891 0.08505191427 + 2.57176539816 0.08394082784 + 2.58177226742 0.08284232830 + 2.59177913667 0.08175627386 + 2.60178600592 0.08068252448 + 2.61179287518 0.07962094190 + 2.62179974443 0.07857138957 + 2.63180661368 0.07753373265 + 2.64181348294 0.07650783798 + 2.65182035219 0.07549357407 + 2.66182722144 0.07449081105 + 2.67183409070 0.07349942066 + 2.68184095995 0.07251927626 + 2.69184782920 0.07155025276 + 2.70185469846 0.07059222662 + 2.71186156771 0.06964507582 + 2.72186843696 0.06870867988 + 2.73187530622 0.06778291977 + 2.74188217547 0.06686767796 + 2.75188904473 0.06596283836 + 2.76189591398 0.06506828629 + 2.77190278323 0.06418390850 + 2.78190965249 0.06330959314 + 2.79191652174 0.06244522971 + 2.80192339099 0.06159070908 + 2.81193026025 0.06074592346 + 2.82193712950 0.05991076636 + 2.83194399875 0.05908513262 + 2.84195086801 0.05826891835 + 2.85195773726 0.05746202093 + 2.86196460651 0.05666433898 + 2.87197147577 0.05587577239 + 2.88197834502 0.05509622223 + 2.89198521427 0.05432559080 + 2.90199208353 0.05356378157 + 2.91199895278 0.05281069919 + 2.92200582204 0.05206624947 + 2.93201269129 0.05133033936 + 2.94201956054 0.05060287694 + 2.95202642980 0.04988377139 + 2.96203329905 0.04917293300 + 2.97204016830 0.04847027313 + 2.98204703756 0.04777570424 + 2.99205390681 0.04708913980 + 3.00206077606 0.04641049436 + 3.01206764532 0.04573968349 + 3.02207451457 0.04507662376 + 3.03208138382 0.04442123276 + 3.04208825308 0.04377342906 + 3.05209512233 0.04313313221 + 3.06210199159 0.04250026272 + 3.07210886084 0.04187474206 + 3.08211573009 0.04125649263 + 3.09212259935 0.04064543776 + 3.10212946860 0.04004150170 + 3.11213633785 0.03944460961 + 3.12214320711 0.03885468751 + 3.13215007636 0.03827166235 + 3.14215694561 0.03769546190 + 3.15216381487 0.03712601482 + 3.16217068412 0.03656325061 + 3.17217755337 0.03600709961 + 3.18218442263 0.03545749297 + 3.19219129188 0.03491436267 + 3.20219816113 0.03437764149 + 3.21220503039 0.03384726300 + 3.22221189964 0.03332316158 + 3.23221876890 0.03280527234 + 3.24222563815 0.03229353119 + 3.25223250740 0.03178787478 + 3.26223937666 0.03128824051 + 3.27224624591 0.03079456652 + 3.28225311516 0.03030679166 + 3.29225998442 0.02982485552 + 3.30226685367 0.02934869838 + 3.31227372292 0.02887826122 + 3.32228059218 0.02841348573 + 3.33228746143 0.02795431426 + 3.34229433068 0.02750068984 + 3.35230119994 0.02705255616 + 3.36230806919 0.02660985757 + 3.37231493845 0.02617253908 + 3.38232180770 0.02574054632 + 3.39232867695 0.02531382556 + 3.40233554621 0.02489232368 + 3.41234241546 0.02447598821 + 3.42234928471 0.02406476725 + 3.43235615397 0.02365860952 + 3.44236302322 0.02325746432 + 3.45236989247 0.02286128156 + 3.46237676173 0.02247001170 + 3.47238363098 0.02208360578 + 3.48239050023 0.02170201541 + 3.49239736949 0.02132519275 + 3.50240423874 0.02095309050 + 3.51241110799 0.02058566192 + 3.52241797725 0.02022286080 + 3.53242484650 0.01986464146 + 3.54243171576 0.01951095872 + 3.55243858501 0.01916176795 + 3.56244545426 0.01881702501 + 3.57245232352 0.01847668626 + 3.58245919277 0.01814070857 + 3.59246606202 0.01780904929 + 3.60247293128 0.01748166625 + 3.61247980053 0.01715851777 + 3.62248666978 0.01683956264 + 3.63249353904 0.01652476010 + 3.64250040829 0.01621406988 + 3.65250727754 0.01590745213 + 3.66251414680 0.01560486748 + 3.67252101605 0.01530627699 + 3.68252788531 0.01501164215 + 3.69253475456 0.01472092490 + 3.70254162381 0.01443408758 + 3.71254849307 0.01415109299 + 3.72255536232 0.01387190432 + 3.73256223157 0.01359648517 + 3.74256910083 0.01332479956 + 3.75257597008 0.01305681190 + 3.76258283933 0.01279248700 + 3.77258970859 0.01253179007 + 3.78259657784 0.01227468670 + 3.79260344709 0.01202114285 + 3.80261031635 0.01177112488 + 3.81261718560 0.01152459950 + 3.82262405485 0.01128153380 + 3.83263092411 0.01104189524 + 3.84263779336 0.01080565162 + 3.85264466262 0.01057277111 + 3.86265153187 0.01034322223 + 3.87265840112 0.01011697384 + 3.88266527038 0.00989399513 + 3.89267213963 0.00967425565 + 3.90267900888 0.00945772528 + 3.91268587814 0.00924437421 + 3.92269274739 0.00903417298 + 3.93269961664 0.00882709243 + 3.94270648590 0.00862310372 + 3.95271335515 0.00842217835 + 3.96272022440 0.00822428810 + 3.97272709366 0.00802940506 + 3.98273396291 0.00783750164 + 3.99274083217 0.00764855053 + 4.00274770142 0.00746252472 + 4.01275457067 0.00727939749 + 4.02276143993 0.00709914242 + 4.03276830918 0.00692173337 + 4.04277517843 0.00674714446 + 4.05278204769 0.00657535012 + 4.06278891694 0.00640632502 + 4.07279578619 0.00624004414 + 4.08280265545 0.00607648270 + 4.09280952470 0.00591561618 + 4.10281639395 0.00575742035 + 4.11282326321 0.00560187122 + 4.12283013246 0.00544894504 + 4.13283700171 0.00529861835 + 4.14284387097 0.00515086791 + 4.15285074022 0.00500567072 + 4.16285760948 0.00486300406 + 4.17286447873 0.00472284542 + 4.18287134798 0.00458517253 + 4.19287821724 0.00444996337 + 4.20288508649 0.00431719613 + 4.21289195574 0.00418684925 + 4.22289882500 0.00405890139 + 4.23290569425 0.00393333143 + 4.24291256350 0.00381011847 + 4.25291943276 0.00368924183 + 4.26292630201 0.00357068106 + 4.27293317126 0.00345441589 + 4.28294004052 0.00334042631 + 4.29294690977 0.00322869247 + 4.30295377903 0.00311919476 + 4.31296064828 0.00301191376 + 4.32296751753 0.00290683024 + 4.33297438679 0.00280392520 + 4.34298125604 0.00270317980 + 4.35298812529 0.00260457543 + 4.36299499455 0.00250809365 + 4.37300186380 0.00241371621 + 4.38300873305 0.00232142507 + 4.39301560231 0.00223120234 + 4.40302247156 0.00214303033 + 4.41302934081 0.00205689156 + 4.42303621007 0.00197276868 + 4.43304307932 0.00189064455 + 4.44304994857 0.00181050220 + 4.45305681783 0.00173232482 + 4.46306368708 0.00165609578 + 4.47307055634 0.00158179864 + 4.48307742559 0.00150941708 + 4.49308429484 0.00143893500 + 4.50309116410 0.00137033642 + 4.51309803335 0.00130360555 + 4.52310490260 0.00123872674 + 4.53311177186 0.00117568451 + 4.54311864111 0.00111446354 + 4.55312551036 0.00105504865 + 4.56313237962 0.00099742482 + 4.57313924887 0.00094157720 + 4.58314611812 0.00088749105 + 4.59315298738 0.00083515182 + 4.60315985663 0.00078454508 + 4.61316672588 0.00073565654 + 4.62317359514 0.00068847208 + 4.63318046439 0.00064297770 + 4.64318733365 0.00059915954 + 4.65319420290 0.00055700390 + 4.66320107215 0.00051649718 + 4.67320794141 0.00047762595 + 4.68321481066 0.00044037690 + 4.69322167991 0.00040473685 + 4.70322854917 0.00037069275 + 4.71323541842 0.00033823168 + 4.72324228767 0.00030734086 + 4.73324915693 0.00027800763 + 4.74325602618 0.00025021944 + 4.75326289543 0.00022396388 + 4.76326976469 0.00019922866 + 4.77327663394 0.00017600162 + 4.78328350320 0.00015427070 + 4.79329037245 0.00013402397 + 4.80329724170 0.00011524961 + 4.81330411096 0.00009793594 + 4.82331098021 0.00008207136 + 4.83331784946 0.00006764441 + 4.84332471872 0.00005464373 + 4.85333158797 0.00004305808 + 4.86333845722 0.00003287631 + 4.87334532648 0.00002408741 + 4.88335219573 0.00001668039 + 4.89335906498 0.00001064448 + 4.90336593424 0.00000596900 + 4.91337280349 0.00000264339 + 4.92337967274 0.00000065717 + 4.93338654200 0.00000000000 + 1 2 3 1 0.000000 #orbital l, n, z, is_polarized, population + 314 0.0100170843787149 3.1353474105377774 + 0.00000000000 4.18276901090 + 0.01001708438 3.98900685543 + 0.02003416876 3.86088064515 + 0.03005125314 3.76144829611 + 0.04006833751 3.67653024990 + 0.05008542189 3.60066450182 + 0.06010250627 3.53107515942 + 0.07011959065 3.46613508589 + 0.08013667503 3.40480318214 + 0.09015375941 3.34637290362 + 0.10017084379 3.29034415074 + 0.11018792817 3.23635158022 + 0.12020501254 3.18412152620 + 0.13022209692 3.13344462428 + 0.14023918130 3.08415762023 + 0.15025626568 3.03613084329 + 0.16027335006 2.98925933613 + 0.17029043444 2.94345644218 + 0.18030751882 2.89864910425 + 0.19032460320 2.85477439316 + 0.20034168757 2.81177694472 + 0.21035877195 2.76960708242 + 0.22037585633 2.72821946678 + 0.23039294071 2.68757215295 + 0.24041002509 2.64762596561 + 0.25042710947 2.60834411942 + 0.26044419385 2.56969202620 + 0.27046127823 2.53163723972 + 0.28047836260 2.49414949687 + 0.29049544698 2.45720082002 + 0.30051253136 2.42076565056 + 0.31052961574 2.38482098859 + 0.32054670012 2.34934651820 + 0.33056378450 2.31432470179 + 0.34058086888 2.27974083104 + 0.35059795326 2.24558302637 + 0.36061503763 2.21184217959 + 0.37063212201 2.17851183844 + 0.38064920639 2.14558803468 + 0.39066629077 2.11306905984 + 0.40068337515 2.08095519539 + 0.41070045953 2.04924840539 + 0.42071754391 2.01795200197 + 0.43073462828 1.98707029358 + 0.44075171266 1.95660822752 + 0.45076879704 1.92657103775 + 0.46078588142 1.89696390807 + 0.47080296580 1.86779166056 + 0.48082005018 1.83905847748 + 0.49083713456 1.81076766372 + 0.50085421894 1.78292145449 + 0.51087130331 1.75552087213 + 0.52088838769 1.72856563334 + 0.53090547207 1.70205410649 + 0.54092255645 1.67598331696 + 0.55093964083 1.65034899732 + 0.56095672521 1.62514567653 + 0.57097380959 1.60036680346 + 0.58099089397 1.57600489625 + 0.59100797834 1.55205171171 + 0.60102506272 1.52849842589 + 0.61104214710 1.50533581909 + 0.62105923148 1.48255445782 + 0.63107631586 1.46014486697 + 0.64109340024 1.43809768700 + 0.65111048462 1.41640381067 + 0.66112756900 1.39505449622 + 0.67114465337 1.37404145411 + 0.68116173775 1.35335690636 + 0.69117882213 1.33299361820 + 0.70119590651 1.31294490302 + 0.71121299089 1.29320460313 + 0.72123007527 1.27376698546 + 0.73124715965 1.25462650516 + 0.74126424402 1.23577772202 + 0.75128132840 1.21721531314 + 0.76129841278 1.19893406760 + 0.77131549716 1.18092888434 + 0.78133258154 1.16319476993 + 0.79134966592 1.14572683643 + 0.80136675030 1.12852029943 + 0.81138383468 1.11157047615 + 0.82140091905 1.09487278366 + 0.83141800343 1.07842273715 + 0.84143508781 1.06221594827 + 0.85145217219 1.04624812345 + 0.86146925657 1.03051506232 + 0.87148634095 1.01501265608 + 0.88150342533 0.99973688590 + 0.89152050971 0.98468382130 + 0.90153759408 0.96984961851 + 0.91155467846 0.95523051881 + 0.92157176284 0.94082284683 + 0.93158884722 0.92662300889 + 0.94160593160 0.91262749118 + 0.95162301598 0.89883285804 + 0.96164010036 0.88523575015 + 0.97165718474 0.87183288266 + 0.98167426911 0.85862104338 + 0.99169135349 0.84559709090 + 1.00170843787 0.83275795267 + 1.01172552225 0.82010062316 + 1.02174260663 0.80762216191 + 1.03175969101 0.79531969172 + 1.04177677539 0.78319039673 + 1.05179385977 0.77123152074 + 1.06181094414 0.75944036546 + 1.07182802852 0.74781428890 + 1.08184511290 0.73635070382 + 1.09186219728 0.72504707621 + 1.10187928166 0.71390092380 + 1.11189636604 0.70290981473 + 1.12191345042 0.69207136613 + 1.13193053479 0.68138324288 + 1.14194761917 0.67084315631 + 1.15196470355 0.66044886301 + 1.16198178793 0.65019816364 + 1.17199887231 0.64008890183 + 1.18201595669 0.63011896307 + 1.19203304107 0.62028627365 + 1.20205012545 0.61058879963 + 1.21206720982 0.60102454591 + 1.22208429420 0.59159155518 + 1.23210137858 0.58228790708 + 1.24211846296 0.57311171726 + 1.25213554734 0.56406113653 + 1.26215263172 0.55513434999 + 1.27216971610 0.54632957627 + 1.28218680048 0.53764506669 + 1.29220388485 0.52907910451 + 1.30222096923 0.52063000420 + 1.31223805361 0.51229611070 + 1.32225513799 0.50407579873 + 1.33227222237 0.49596747211 + 1.34228930675 0.48796956311 + 1.35230639113 0.48008053177 + 1.36232347551 0.47229886535 + 1.37234055988 0.46462307765 + 1.38235764426 0.45705170847 + 1.39237472864 0.44958332300 + 1.40239181302 0.44221651133 + 1.41240889740 0.43494988783 + 1.42242598178 0.42778209067 + 1.43244306616 0.42071178133 + 1.44246015053 0.41373764402 + 1.45247723491 0.40685838530 + 1.46249431929 0.40007273351 + 1.47251140367 0.39337943841 + 1.48252848805 0.38677727062 + 1.49254557243 0.38026502131 + 1.50256265681 0.37384150164 + 1.51257974119 0.36750554247 + 1.52259682556 0.36125599389 + 1.53261390994 0.35509172484 + 1.54263099432 0.34901162271 + 1.55264807870 0.34301459301 + 1.56266516308 0.33709955897 + 1.57268224746 0.33126546120 + 1.58269933184 0.32551125733 + 1.59271641622 0.31983592168 + 1.60273350059 0.31423844495 + 1.61275058497 0.30871783387 + 1.62276766935 0.30327311089 + 1.63278475373 0.29790331388 + 1.64280183811 0.29260749585 + 1.65281892249 0.28738472462 + 1.66283600687 0.28223408255 + 1.67285309125 0.27715466629 + 1.68287017562 0.27214558645 + 1.69288726000 0.26720596740 + 1.70290434438 0.26233494696 + 1.71292142876 0.25753167617 + 1.72293851314 0.25279531903 + 1.73295559752 0.24812505229 + 1.74297268190 0.24352006515 + 1.75298976628 0.23897955910 + 1.76300685065 0.23450274766 + 1.77302393503 0.23008885614 + 1.78304101941 0.22573712146 + 1.79305810379 0.22144679194 + 1.80307518817 0.21721712704 + 1.81309227255 0.21304739724 + 1.82310935693 0.20893688378 + 1.83312644130 0.20488487846 + 1.84314352568 0.20089068353 + 1.85316061006 0.19695361141 + 1.86317769444 0.19307298457 + 1.87319477882 0.18924813534 + 1.88321186320 0.18547840572 + 1.89322894758 0.18176314725 + 1.90324603196 0.17810172077 + 1.91326311633 0.17449349636 + 1.92328020071 0.17093785310 + 1.93329728509 0.16743417894 + 1.94331436947 0.16398187056 + 1.95333145385 0.16058033320 + 1.96334853823 0.15722898055 + 1.97336562261 0.15392723457 + 1.98338270699 0.15067452534 + 1.99339979136 0.14747029100 + 2.00341687574 0.14431397752 + 2.01343396012 0.14120503863 + 2.02345104450 0.13814293568 + 2.03346812888 0.13512713748 + 2.04348521326 0.13215712025 + 2.05350229764 0.12923236741 + 2.06351938202 0.12635236954 + 2.07353646639 0.12351662421 + 2.08355355077 0.12072463590 + 2.09357063515 0.11797591587 + 2.10358771953 0.11526998205 + 2.11360480391 0.11260635895 + 2.12362188829 0.10998457754 + 2.13363897267 0.10740417515 + 2.14365605704 0.10486469538 + 2.15367314142 0.10236568799 + 2.16369022580 0.09990670879 + 2.17370731018 0.09748731959 + 2.18372439456 0.09510708806 + 2.19374147894 0.09276558766 + 2.20375856332 0.09046239754 + 2.21377564770 0.08819710247 + 2.22379273207 0.08596929274 + 2.23380981645 0.08377856408 + 2.24382690083 0.08162451757 + 2.25384398521 0.07950675957 + 2.26386106959 0.07742490163 + 2.27387815397 0.07537856042 + 2.28389523835 0.07336735766 + 2.29391232273 0.07139092001 + 2.30392940710 0.06944887903 + 2.31394649148 0.06754087111 + 2.32396357586 0.06566653737 + 2.33398066024 0.06382552360 + 2.34399774462 0.06201748022 + 2.35401482900 0.06024206216 + 2.36403191338 0.05849892885 + 2.37404899776 0.05678774411 + 2.38406608213 0.05510817611 + 2.39408316651 0.05345989729 + 2.40410025089 0.05184258432 + 2.41411733527 0.05025591803 + 2.42413441965 0.04869958333 + 2.43415150403 0.04717326918 + 2.44416858841 0.04567666854 + 2.45418567279 0.04420947825 + 2.46420275716 0.04277139907 + 2.47421984154 0.04136213552 + 2.48423692592 0.03998139594 + 2.49425401030 0.03862889233 + 2.50427109468 0.03730434036 + 2.51428817906 0.03600745932 + 2.52430526344 0.03473797202 + 2.53432234781 0.03349560481 + 2.54433943219 0.03228008748 + 2.55435651657 0.03109115322 + 2.56437360095 0.02992853858 + 2.57439068533 0.02879198345 + 2.58440776971 0.02768123095 + 2.59442485409 0.02659602746 + 2.60444193847 0.02553612251 + 2.61445902284 0.02450126879 + 2.62447610722 0.02349122206 + 2.63449319160 0.02250574116 + 2.64451027598 0.02154458790 + 2.65452736036 0.02060752708 + 2.66454444474 0.01969432645 + 2.67456152912 0.01880475662 + 2.68457861350 0.01793859104 + 2.69459569787 0.01709560601 + 2.70461278225 0.01627558057 + 2.71462986663 0.01547829651 + 2.72464695101 0.01470353832 + 2.73466403539 0.01395109316 + 2.74468111977 0.01322075080 + 2.75469820415 0.01251230361 + 2.76471528853 0.01182554654 + 2.77473237290 0.01116027704 + 2.78474945728 0.01051629505 + 2.79476654166 0.00989340298 + 2.80478362604 0.00929140567 + 2.81480071042 0.00871011034 + 2.82481779480 0.00814932657 + 2.83483487918 0.00760886629 + 2.84485196356 0.00708854372 + 2.85486904793 0.00658817535 + 2.86488613231 0.00610757989 + 2.87490321669 0.00564657831 + 2.88492030107 0.00520499370 + 2.89493738545 0.00478265137 + 2.90495446983 0.00437937869 + 2.91497155421 0.00399500518 + 2.92498863858 0.00362936240 + 2.93500572296 0.00328228396 + 2.94502280734 0.00295360549 + 2.95503989172 0.00264316461 + 2.96505697610 0.00235080091 + 2.97507406048 0.00207635590 + 2.98509114486 0.00181967302 + 2.99510822924 0.00158059760 + 3.00512531361 0.00135897683 + 3.01514239799 0.00115465974 + 3.02515948237 0.00096749718 + 3.03517656675 0.00079734178 + 3.04519365113 0.00064404796 + 3.05521073551 0.00050747188 + 3.06522781989 0.00038747143 + 3.07524490427 0.00028390618 + 3.08526198864 0.00019663741 + 3.09527907302 0.00012552804 + 3.10529615740 0.00007044248 + 3.11531324178 0.00003124701 + 3.12533032616 0.00000780963 + 3.13534741054 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input new file mode 100644 index 000000000..ba227e413 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input @@ -0,0 +1,41 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.4 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref new file mode 100644 index 000000000..dcb4c93c2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:46 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -14.028830939468907 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0006939243 0.0000000000 -0.0384822038 + force: 2 -0.0006235821 -0.0000000000 0.0384957819 + force: 3 0.0538283496 0.0000000000 -0.0297448753 + force: 4 0.0536942132 0.0000000000 0.0296363377 + force: 5 -0.0531308562 0.0000000000 0.0292335571 + force: 6 -0.0530780764 0.0000000000 -0.0291384102 + + force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05454528 Ha/a0 + force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 169.528 MB + + Total run time was: 539.323 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto new file mode 100644 index 000000000..fb84513f9 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto @@ -0,0 +1,14 @@ +C +3 +2S 3 2.0 0 + 3.0500154803 -0.8718503385 0.0000000000 + 0.1599863956 0.3605314379 0.0000000000 + 0.5242567425 0.8731953379 0.0000000000 +2P 3 2.0 0 + 0.1720417090 0.1855258456 0.0000000000 + 2.7272258524 1.7315939925 0.0000000000 + 0.7055493743 0.8775500569 0.0000000000 +3D 3 0.0 1 + 86.0321546336 0.6114404190 0.0000000000 + 3.6206685167 1.5850293864 0.0000000000 + 0.5229417354 0.5889629298 0.0000000000 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input new file mode 100644 index 000000000..f33481174 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input @@ -0,0 +1,41 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.4 +EXX.GTO T + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref new file mode 100644 index 000000000..539996738 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:42 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.73165E-07 after 10 iterations + | Number of electrons = 12.000001 + |* Harris-Foulkes energy = -14.019940353472691 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 0.0000000000 -0.0048633431 + force: 2 -0.0000000000 0.0000000000 0.0048633431 + force: 3 0.0584281998 0.0000000000 -0.0345831989 + force: 4 0.0584281998 0.0000000000 0.0345831989 + force: 5 -0.0584281998 0.0000000000 0.0345831989 + force: 6 -0.0584281998 0.0000000000 -0.0345831989 + + force: Maximum force : 0.05842820(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.05550783 Ha/a0 + force: Total stress: -1.04689257 -0.00134924 -0.82870843 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 167.596 MB + + Total run time was: 147.643 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto new file mode 100644 index 000000000..973321d65 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto @@ -0,0 +1,10 @@ +H +2 +1S 3 1.0 0 + 0.5275548006 0.6715259615 0.0000000000 + 2.7696753856 0.5826356660 0.0000000000 + 0.1171533205 0.3049461091 0.0000000000 +1P 3 0.0 1 + 0.0808680015 0.1247069341 0.0000000000 + 0.6090316947 0.0705490915 0.0000000000 + 3.9474039152 0.0358671499 0.0000000000 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 0 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 0.24219236097 + 0.01001624006 0.24253943247 + 0.02003248012 0.24357992712 + 0.03004872017 0.24531168886 + 0.04006496023 0.24773113109 + 0.05008120029 0.25083324710 + 0.06009744035 0.25461162454 + 0.07011368041 0.25905846400 + 0.08012992046 0.26416460142 + 0.09014616052 0.26991953448 + 0.10016240058 0.27631145273 + 0.11017864064 0.28332727126 + 0.12019488070 0.29095266804 + 0.13021112075 0.29917212448 + 0.14022736081 0.30796896923 + 0.15024360087 0.31732542506 + 0.16025984093 0.32722265843 + 0.17027608099 0.33764083187 + 0.18029232104 0.34855915870 + 0.19030856110 0.35995595998 + 0.20032480116 0.37180872357 + 0.21034104122 0.38409416486 + 0.22035728128 0.39678828918 + 0.23037352134 0.40986645549 + 0.24038976139 0.42330344119 + 0.25040600145 0.43707350787 + 0.26042224151 0.45115046762 + 0.27043848157 0.46550774988 + 0.28045472163 0.48011846838 + 0.29047096168 0.49495548815 + 0.30048720174 0.50999149222 + 0.31050344180 0.52519904794 + 0.32051968186 0.54055067256 + 0.33053592192 0.55601889804 + 0.34055216197 0.57157633475 + 0.35056840203 0.58719573397 + 0.36058464209 0.60285004895 + 0.37060088215 0.61851249446 + 0.38061712221 0.63415660457 + 0.39063336226 0.64975628855 + 0.40064960232 0.66528588483 + 0.41066584238 0.68072021273 + 0.42068208244 0.69603462206 + 0.43069832250 0.71120504028 + 0.44071456255 0.72620801730 + 0.45073080261 0.74102076772 + 0.46074704267 0.75562121049 + 0.47076328273 0.76998800597 + 0.48077952279 0.78410059022 + 0.49079576284 0.79793920663 + 0.50081200290 0.81148493476 + 0.51082824296 0.82471971644 + 0.52084448302 0.83762637896 + 0.53086072308 0.85018865572 + 0.54087696313 0.86239120380 + 0.55089320319 0.87421961900 + 0.56090944325 0.88566044804 + 0.57092568331 0.89670119809 + 0.58094192337 0.90733034358 + 0.59095816342 0.91753733042 + 0.60097440348 0.92731257771 + 0.61099064354 0.93664747679 + 0.62100688360 0.94553438796 + 0.63102312366 0.95396663477 + 0.64103936371 0.96193849596 + 0.65105560377 0.96944519524 + 0.66107184383 0.97648288878 + 0.67108808389 0.98304865075 + 0.68110432395 0.98914045684 + 0.69112056401 0.99475716575 + 0.70113680406 0.99989849904 + 0.71115304412 1.00456501916 + 0.72116928418 1.00875810589 + 0.73118552424 1.01247993119 + 0.74120176430 1.01573343278 + 0.75121800435 1.01852228621 + 0.76123424441 1.02085087579 + 0.77125048447 1.02272426451 + 0.78126672453 1.02414816273 + 0.79128296459 1.02512889619 + 0.80129920464 1.02567337303 + 0.81131544470 1.02578905029 + 0.82133168476 1.02548389972 + 0.83134792482 1.02476637317 + 0.84136416488 1.02364536755 + 0.85138040493 1.02213018970 + 0.86139664499 1.02023052087 + 0.87141288505 1.01795638142 + 0.88142912511 1.01531809535 + 0.89144536517 1.01232625525 + 0.90146160522 1.00899168732 + 0.91147784528 1.00532541684 + 0.92149408534 1.00133863424 + 0.93151032540 0.99704266160 + 0.94152656546 0.99244891987 + 0.95154280551 0.98756889694 + 0.96155904557 0.98241411654 + 0.97157528563 0.97699610800 + 0.98159152569 0.97132637725 + 0.99160776575 0.96541637877 + 1.00162400580 0.95927748878 + 1.01164024586 0.95292097975 + 1.02165648592 0.94635799621 + 1.03167272598 0.93959953198 + 1.04168896604 0.93265640878 + 1.05170520609 0.92553925649 + 1.06172144615 0.91825849477 + 1.07173768621 0.91082431646 + 1.08175392627 0.90324667243 + 1.09177016633 0.89553525824 + 1.10178640638 0.88769950229 + 1.11180264644 0.87974855577 + 1.12181888650 0.87169128425 + 1.13183512656 0.86353626094 + 1.14185136662 0.85529176157 + 1.15186760668 0.84696576106 + 1.16188384673 0.83856593164 + 1.17190008679 0.83009964268 + 1.18191632685 0.82157396209 + 1.19193256691 0.81299565911 + 1.20194880697 0.80437120869 + 1.21196504702 0.79570679718 + 1.22198128708 0.78700833521 + 1.23199752714 0.77828147195 + 1.24201376720 0.76953161021 + 1.25203000726 0.76076391329 + 1.26204624731 0.75198331432 + 1.27206248737 0.74319452492 + 1.28207872743 0.73440204351 + 1.29209496749 0.72561016335 + 1.30211120755 0.71682298025 + 1.31212744760 0.70804440005 + 1.32214368766 0.69927814577 + 1.33215992772 0.69052776460 + 1.34217616778 0.68179663455 + 1.35219240784 0.67308797092 + 1.36220864789 0.66440483249 + 1.37222488795 0.65575012756 + 1.38224112801 0.64712661970 + 1.39225736807 0.63853693332 + 1.40227360813 0.62998355908 + 1.41228984818 0.62146885900 + 1.42230608824 0.61299507153 + 1.43232232830 0.60456431635 + 1.44233856836 0.59617859896 + 1.45235480842 0.58783981521 + 1.46237104847 0.57954975554 + 1.47238728853 0.57131010923 + 1.48240352859 0.56312246833 + 1.49241976865 0.55498833156 + 1.50243600871 0.54690910798 + 1.51245224876 0.53888612063 + 1.52246848882 0.53092060994 + 1.53248472888 0.52301373706 + 1.54250096894 0.51516658710 + 1.55251720900 0.50738017216 + 1.56253344906 0.49965543435 + 1.57254968911 0.49199324863 + 1.58256592917 0.48439442557 + 1.59258216923 0.47685971401 + 1.60259840929 0.46938980362 + 1.61261464935 0.46198532736 + 1.62263088940 0.45464686386 + 1.63264712946 0.44737493969 + 1.64266336952 0.44017003158 + 1.65267960958 0.43303256851 + 1.66269584964 0.42596293379 + 1.67271208969 0.41896146696 + 1.68272832975 0.41202846575 + 1.69274456981 0.40516418785 + 1.70276080987 0.39836885267 + 1.71277704993 0.39164264305 + 1.72279328998 0.38498570683 + 1.73280953004 0.37839815847 + 1.74282577010 0.37188008051 + 1.75284201016 0.36543152501 + 1.76285825022 0.35905251498 + 1.77287449027 0.35274304568 + 1.78289073033 0.34650308590 + 1.79290697039 0.34033257924 + 1.80292321045 0.33423144527 + 1.81293945051 0.32819958065 + 1.82295569056 0.32223686027 + 1.83297193062 0.31634313832 + 1.84298817068 0.31051824924 + 1.85300441074 0.30476200875 + 1.86302065080 0.29907421480 + 1.87303689085 0.29345464842 + 1.88305313091 0.28790307464 + 1.89306937097 0.28241924329 + 1.90308561103 0.27700288982 + 1.91310185109 0.27165373607 + 1.92311809114 0.26637149100 + 1.93313433120 0.26115585140 + 1.94315057126 0.25600650258 + 1.95316681132 0.25092311904 + 1.96318305138 0.24590536505 + 1.97319929143 0.24095289533 + 1.98321553149 0.23606535556 + 1.99323177155 0.23124238296 + 2.00324801161 0.22648360685 + 2.01326425167 0.22178864913 + 2.02328049173 0.21715712480 + 2.03329673178 0.21258864239 + 2.04331297184 0.20808280447 + 2.05332921190 0.20363920804 + 2.06334545196 0.19925744495 + 2.07336169202 0.19493710234 + 2.08337793207 0.19067776297 + 2.09339417213 0.18647900561 + 2.10341041219 0.18234040542 + 2.11342665225 0.17826153421 + 2.12344289231 0.17424196086 + 2.13345913236 0.17028125155 + 2.14347537242 0.16637897010 + 2.15349161248 0.16253467823 + 2.16350785254 0.15874793585 + 2.17352409260 0.15501830130 + 2.18354033265 0.15134533161 + 2.19355657271 0.14772858273 + 2.20357281277 0.14416760978 + 2.21358905283 0.14066196722 + 2.22360529289 0.13721120910 + 2.23362153294 0.13381488924 + 2.24363777300 0.13047256142 + 2.25365401306 0.12718377956 + 2.26367025312 0.12394809789 + 2.27368649318 0.12076507112 + 2.28370273323 0.11763425459 + 2.29371897329 0.11455520443 + 2.30373521335 0.11152747768 + 2.31375145341 0.10855063243 + 2.32376769347 0.10562422800 + 2.33378393352 0.10274782497 + 2.34380017358 0.09992098536 + 2.35381641364 0.09714327274 + 2.36383265370 0.09441425231 + 2.37384889376 0.09173349101 + 2.38386513381 0.08910055760 + 2.39388137387 0.08651502279 + 2.40389761393 0.08397645928 + 2.41391385399 0.08148444185 + 2.42393009405 0.07903854748 + 2.43394633411 0.07663835533 + 2.44396257416 0.07428344691 + 2.45397881422 0.07197340607 + 2.46399505428 0.06970781909 + 2.47401129434 0.06748627473 + 2.48402753440 0.06530836429 + 2.49404377445 0.06317368164 + 2.50406001451 0.06108182330 + 2.51407625457 0.05903238845 + 2.52409249463 0.05702497897 + 2.53410873469 0.05505919950 + 2.54412497474 0.05313465749 + 2.55414121480 0.05125096316 + 2.56415745486 0.04940772960 + 2.57417369492 0.04760457279 + 2.58418993498 0.04584111157 + 2.59420617503 0.04411696773 + 2.60422241509 0.04243176600 + 2.61423865515 0.04078513404 + 2.62425489521 0.03917670253 + 2.63427113527 0.03760610511 + 2.64428737532 0.03607297844 + 2.65430361538 0.03457696218 + 2.66431985544 0.03311769903 + 2.67433609550 0.03169483472 + 2.68435233556 0.03030801801 + 2.69436857561 0.02895690072 + 2.70438481567 0.02764113771 + 2.71440105573 0.02636038689 + 2.72441729579 0.02511430923 + 2.73443353585 0.02390256874 + 2.74444977590 0.02272483249 + 2.75446601596 0.02158077060 + 2.76448225602 0.02047005623 + 2.77449849608 0.01939236557 + 2.78451473614 0.01834737788 + 2.79453097619 0.01733477542 + 2.80454721625 0.01635424347 + 2.81456345631 0.01540547034 + 2.82457969637 0.01448814734 + 2.83459593643 0.01360196878 + 2.84461217648 0.01274663194 + 2.85462841654 0.01192183709 + 2.86464465660 0.01112728747 + 2.87466089666 0.01036268923 + 2.88467713672 0.00962775151 + 2.89469337678 0.00892218635 + 2.90470961683 0.00824570869 + 2.91472585689 0.00759803638 + 2.92474209695 0.00697889015 + 2.93475833701 0.00638799360 + 2.94477457707 0.00582507316 + 2.95479081712 0.00528985811 + 2.96480705718 0.00478208055 + 2.97482329724 0.00430147536 + 2.98483953730 0.00384778022 + 2.99485577736 0.00342073557 + 3.00487201741 0.00302008459 + 3.01488825747 0.00264557321 + 3.02490449753 0.00229695003 + 3.03492073759 0.00197396637 + 3.04493697765 0.00167637623 + 3.05495321770 0.00140393623 + 3.06496945776 0.00115640564 + 3.07498569782 0.00093354636 + 3.08500193788 0.00073512286 + 3.09501817794 0.00056090218 + 3.10503441799 0.00041065394 + 3.11505065805 0.00028415027 + 3.12506689811 0.00018116581 + 3.13508313817 0.00010147756 + 3.14509937823 0.00004486523 + 3.15511561828 0.00001111112 + 3.16513185834 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population + 317 0.0100162400580454 3.1651318583423453 + 0.00000000000 3.96787415523 + 0.01001624006 3.96710168985 + 0.02003248012 3.96478524047 + 0.03004872017 3.96092766210 + 0.04006496023 3.95553371210 + 0.05008120029 3.94861004995 + 0.06009744035 3.94016523647 + 0.07011368041 3.93020973240 + 0.08012992046 3.91875589590 + 0.09014616052 3.90581797888 + 0.10016240058 3.89141212164 + 0.11017864064 3.87555634545 + 0.12019488070 3.85827054262 + 0.13021112075 3.83957646355 + 0.14022736081 3.81949770037 + 0.15024360087 3.79805966660 + 0.16025984093 3.77528957243 + 0.17027608099 3.75121639514 + 0.18029232104 3.72587084424 + 0.19030856110 3.69928532102 + 0.20032480116 3.67149387204 + 0.21034104122 3.64253213649 + 0.22035728128 3.61243728703 + 0.23037352134 3.58124796407 + 0.24038976139 3.54900420344 + 0.25040600145 3.51574735739 + 0.26042224151 3.48152000916 + 0.27043848157 3.44636588110 + 0.28045472163 3.41032973691 + 0.29047096168 3.37345727798 + 0.30048720174 3.33579503461 + 0.31050344180 3.29739025243 + 0.32051968186 3.25829077459 + 0.33053592192 3.21854492050 + 0.34055216197 3.17820136162 + 0.35056840203 3.13730899529 + 0.36058464209 3.09591681712 + 0.37060088215 3.05407379300 + 0.38061712221 3.01182873134 + 0.39063336226 2.96923015661 + 0.40064960232 2.92632618480 + 0.41066584238 2.88316440175 + 0.42068208244 2.83979174514 + 0.43069832250 2.79625439084 + 0.44071456255 2.75259764439 + 0.45073080261 2.70886583829 + 0.46074704267 2.66510223568 + 0.47076328273 2.62134894084 + 0.48077952279 2.57764681726 + 0.49079576284 2.53403541330 + 0.50081200290 2.49055289600 + 0.51082824296 2.44723599318 + 0.52084448302 2.40411994382 + 0.53086072308 2.36123845705 + 0.54087696313 2.31862367940 + 0.55089320319 2.27630617030 + 0.56090944325 2.23431488578 + 0.57092568331 2.19267716972 + 0.58094192337 2.15141875268 + 0.59095816342 2.11056375767 + 0.60097440348 2.07013471246 + 0.61099064354 2.03015256791 + 0.62100688360 1.99063672184 + 0.63102312366 1.95160504768 + 0.64103936371 1.91307392761 + 0.65105560377 1.87505828925 + 0.66107184383 1.83757164553 + 0.67108808389 1.80062613713 + 0.68110432395 1.76423257681 + 0.69112056401 1.72840049507 + 0.70113680406 1.69313818686 + 0.71115304412 1.65845275858 + 0.72116928418 1.62435017499 + 0.73118552424 1.59083530588 + 0.74120176430 1.55791197181 + 0.75121800435 1.52558298896 + 0.76123424441 1.49385021259 + 0.77125048447 1.46271457920 + 0.78126672453 1.43217614712 + 0.79128296459 1.40223413549 + 0.80129920464 1.37288696161 + 0.81131544470 1.34413227688 + 0.82133168476 1.31596700109 + 0.83134792482 1.28838735549 + 0.84136416488 1.26138889463 + 0.85138040493 1.23496653716 + 0.86139664499 1.20911459587 + 0.87141288505 1.18382680714 + 0.88142912511 1.15909635994 + 0.89144536517 1.13491592485 + 0.90146160522 1.11127768295 + 0.91147784528 1.08817335514 + 0.92149408534 1.06559423189 + 0.93151032540 1.04353120360 + 0.94152656546 1.02197479171 + 0.95154280551 1.00091518073 + 0.96155904557 0.98034225123 + 0.97157528563 0.96024561368 + 0.98159152569 0.94061464345 + 0.99160776575 0.92143851662 + 1.00162400580 0.90270624662 + 1.01164024586 0.88440672165 + 1.02165648592 0.86652874269 + 1.03167272598 0.84906106180 + 1.04168896604 0.83199242063 + 1.05170520609 0.81531158881 + 1.06172144615 0.79900740200 + 1.07173768621 0.78306879926 + 1.08175392627 0.76748485942 + 1.09177016633 0.75224483631 + 1.10178640638 0.73733819226 + 1.11180264644 0.72275462985 + 1.12181888650 0.70848412137 + 1.13183512656 0.69451693592 + 1.14185136662 0.68084366379 + 1.15186760668 0.66745523778 + 1.16188384673 0.65434295158 + 1.17190008679 0.64149847461 + 1.18191632685 0.62891386358 + 1.19193256691 0.61658157040 + 1.20194880697 0.60449444658 + 1.21196504702 0.59264574394 + 1.22198128708 0.58102911181 + 1.23199752714 0.56963859075 + 1.24201376720 0.55846860257 + 1.25203000726 0.54751393781 + 1.26204624731 0.53676974165 + 1.27206248737 0.52623148853 + 1.28207872743 0.51589486811 + 1.29209496749 0.50575571306 + 1.30211120755 0.49580993235 + 1.31212744760 0.48605353649 + 1.32214368766 0.47648262928 + 1.33215992772 0.46709340523 + 1.34217616778 0.45788214675 + 1.35219240784 0.44884522208 + 1.36220864789 0.43997908299 + 1.37222488795 0.43128026264 + 1.38224112801 0.42274537345 + 1.39225736807 0.41437110508 + 1.40227360813 0.40615422242 + 1.41228984818 0.39809156371 + 1.42230608824 0.39018003865 + 1.43232232830 0.38241662664 + 1.44233856836 0.37479837498 + 1.45235480842 0.36732239719 + 1.46237104847 0.35998587141 + 1.47238728853 0.35278603872 + 1.48240352859 0.34572020166 + 1.49241976865 0.33878572269 + 1.50243600871 0.33198002269 + 1.51245224876 0.32530057961 + 1.52246848882 0.31874492700 + 1.53248472888 0.31231065274 + 1.54250096894 0.30599539766 + 1.55251720900 0.29979685430 + 1.56253344906 0.29371276568 + 1.57254968911 0.28774092404 + 1.58256592917 0.28187916973 + 1.59258216923 0.27612539001 + 1.60259840929 0.27047751795 + 1.61261464935 0.26493353136 + 1.62263088940 0.25949145173 + 1.63264712946 0.25414934317 + 1.64266336952 0.24890531142 + 1.65267960958 0.24375750290 + 1.66269584964 0.23870410373 + 1.67271208969 0.23374333877 + 1.68272832975 0.22887347080 + 1.69274456981 0.22409279956 + 1.70276080987 0.21939966090 + 1.71277704993 0.21479242599 + 1.72279328998 0.21026950045 + 1.73280953004 0.20582932358 + 1.74282577010 0.20147036756 + 1.75284201016 0.19719113673 + 1.76285825022 0.19299016680 + 1.77287449027 0.18886602418 + 1.78289073033 0.18481730525 + 1.79290697039 0.18084263566 + 1.80292321045 0.17694066969 + 1.81293945051 0.17311008960 + 1.82295569056 0.16934960494 + 1.83297193062 0.16565795202 + 1.84298817068 0.16203389320 + 1.85300441074 0.15847621638 + 1.86302065080 0.15498373438 + 1.87303689085 0.15155528442 + 1.88305313091 0.14818972750 + 1.89306937097 0.14488594793 + 1.90308561103 0.14164285278 + 1.91310185109 0.13845937136 + 1.92311809114 0.13533445475 + 1.93313433120 0.13226707529 + 1.94315057126 0.12925622611 + 1.95316681132 0.12630092068 + 1.96318305138 0.12340019234 + 1.97319929143 0.12055309386 + 1.98321553149 0.11775869703 + 1.99323177155 0.11501609222 + 2.00324801161 0.11232438796 + 2.01326425167 0.10968271059 + 2.02328049173 0.10709020380 + 2.03329673178 0.10454602829 + 2.04331297184 0.10204936139 + 2.05332921190 0.09959939670 + 2.06334545196 0.09719534371 + 2.07336169202 0.09483642750 + 2.08337793207 0.09252188835 + 2.09339417213 0.09025098143 + 2.10341041219 0.08802297650 + 2.11342665225 0.08583715755 + 2.12344289231 0.08369282253 + 2.13345913236 0.08158928302 + 2.14347537242 0.07952586397 + 2.15349161248 0.07750190338 + 2.16350785254 0.07551675203 + 2.17352409260 0.07356977320 + 2.18354033265 0.07166034244 + 2.19355657271 0.06978784727 + 2.20357281277 0.06795168690 + 2.21358905283 0.06615127208 + 2.22360529289 0.06438602473 + 2.23362153294 0.06265537779 + 2.24363777300 0.06095877499 + 2.25365401306 0.05929567054 + 2.26367025312 0.05766552900 + 2.27368649318 0.05606782503 + 2.28370273323 0.05450204314 + 2.29371897329 0.05296767757 + 2.30373521335 0.05146423198 + 2.31375145341 0.04999121936 + 2.32376769347 0.04854816175 + 2.33378393352 0.04713459010 + 2.34380017358 0.04575004408 + 2.35381641364 0.04439407188 + 2.36383265370 0.04306623005 + 2.37384889376 0.04176608334 + 2.38386513381 0.04049320450 + 2.39388137387 0.03924717414 + 2.40389761393 0.03802758056 + 2.41391385399 0.03683401959 + 2.42393009405 0.03566609447 + 2.43394633411 0.03452341563 + 2.44396257416 0.03340560062 + 2.45397881422 0.03231227391 + 2.46399505428 0.03124306679 + 2.47401129434 0.03019761720 + 2.48402753440 0.02917556963 + 2.49404377445 0.02817657495 + 2.50406001451 0.02720029032 + 2.51407625457 0.02624637904 + 2.52409249463 0.02531451043 + 2.53410873469 0.02440435972 + 2.54412497474 0.02351560793 + 2.55414121480 0.02264794175 + 2.56415745486 0.02180105344 + 2.57417369492 0.02097464071 + 2.58418993498 0.02016840661 + 2.59420617503 0.01938205943 + 2.60422241509 0.01861531260 + 2.61423865515 0.01786788459 + 2.62425489521 0.01713949882 + 2.63427113527 0.01642988353 + 2.64428737532 0.01573877172 + 2.65430361538 0.01506590106 + 2.66431985544 0.01441101378 + 2.67433609550 0.01377385658 + 2.68435233556 0.01315418057 + 2.69436857561 0.01255174116 + 2.70438481567 0.01196629800 + 2.71440105573 0.01139761486 + 2.72441729579 0.01084545961 + 2.73443353585 0.01030960408 + 2.74444977590 0.00978982405 + 2.75446601596 0.00928589911 + 2.76448225602 0.00879761263 + 2.77449849608 0.00832475167 + 2.78451473614 0.00786710694 + 2.79453097619 0.00742447269 + 2.80454721625 0.00699664665 + 2.81456345631 0.00658343002 + 2.82457969637 0.00618462732 + 2.83459593643 0.00580004639 + 2.84461217648 0.00542949833 + 2.85462841654 0.00507279737 + 2.86464465660 0.00472976092 + 2.87466089666 0.00440020940 + 2.88467713672 0.00408396628 + 2.89469337678 0.00378085795 + 2.90470961683 0.00349071371 + 2.91472585689 0.00321336572 + 2.92474209695 0.00294864890 + 2.93475833701 0.00269640094 + 2.94477457707 0.00245646221 + 2.95479081712 0.00222867572 + 2.96480705718 0.00201288708 + 2.97482329724 0.00180894445 + 2.98483953730 0.00161669848 + 2.99485577736 0.00143600230 + 3.00487201741 0.00126671142 + 3.01488825747 0.00110868375 + 3.02490449753 0.00096177951 + 3.03492073759 0.00082586120 + 3.04493697765 0.00070079358 + 3.05495321770 0.00058644360 + 3.06496945776 0.00048268040 + 3.07498569782 0.00038937520 + 3.08500193788 0.00030640135 + 3.09501817794 0.00023363424 + 3.10503441799 0.00017095126 + 3.11505065805 0.00011823181 + 3.12506689811 0.00007535722 + 3.13508313817 0.00004221043 + 3.14509937823 0.00001867675 + 3.15511561828 0.00000464352 + 3.16513185834 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord new file mode 100644 index 000000000..1ec35a695 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord @@ -0,0 +1,16 @@ + 18.897261245651 0.000000000000 0.000000000000 + 0.000000000000 11.338356747390 0.000000000000 + 0.000000000000 0.000000000000 18.897261245651 + 12 C H + 0.3787565515 0.5000001426 0.4300001226 1 T T T + 0.3787565515 0.5000001426 0.5700001625 1 T T T + 0.5000001426 0.5000001426 0.6400001825 1 T T T + 0.6212437337 0.5000001426 0.5700001625 1 T T T + 0.6212437337 0.5000001426 0.4300001226 1 T T T + 0.5000001426 0.5000001426 0.3600001027 1 T T T + 0.2844463581 0.5000001426 0.6244501781 2 T T T + 0.5000001426 0.5000001426 0.7489002136 2 T T T + 0.7155539270 0.5000001426 0.6244501781 2 T T T + 0.7155539270 0.5000001426 0.3755501071 2 T T T + 0.5000001426 0.5000001426 0.2511000716 2 T T T + 0.2844463593 0.5000001426 0.3755501078 2 T T T diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input new file mode 100644 index 000000000..a311402ec --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input @@ -0,0 +1,40 @@ +IO.Title isolated C6H6 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-2 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref new file mode 100644 index 000000000..ce1a90f74 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref @@ -0,0 +1,135 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 18.8973 a0 x 11.3384 a0 x 18.8973 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 7.1575 5.6692 8.1258 1 + 2 7.1575 5.6692 10.7714 1 + 3 9.4486 5.6692 12.0943 1 + 4 11.7398 5.6692 10.7714 1 + 5 11.7398 5.6692 8.1258 1 + 6 9.4486 5.6692 6.8030 1 + 7 5.3753 5.6692 11.8004 2 + 8 9.4486 5.6692 14.1522 2 + 9 13.5220 5.6692 11.8004 2 + 10 13.5220 5.6692 7.0969 2 + 11 9.4486 5.6692 4.7451 2 + 12 5.3753 5.6692 7.0969 2 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 18:47 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C6H6 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 96 x 60 x 96 + + Integration grid spacing: 0.197 a0 x 0.189 a0 x 0.197 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.086 5 H | + | 2 12.011 4.000 6.496 13 C | + -------------------------------------------------------- + SCF tolerance: 0.01000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 30.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -35.202064560147747 Ha + Free Energy (E-TS) : -35.206335247435526 Ha + PulayMixSC: Pulay iteration 1 residual: 0.96679E-02 + PulayMixSC: reached SCF residual of 0.96679E-02 after 1 iterations + | Number of electrons = 30.000000 + | GS Energy as E-(1/2)TS = -35.204199903791633 Ha + | Free Energy as E-TS = -35.206335247435526 Ha + |* Harris-Foulkes energy = -35.202064560147747 Ha + |* DFT total energy = -35.068257982177883 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.1385913738 -0.0000000021 0.0799389085 + force: 2 0.1385913528 -0.0000000021 -0.0799389006 + force: 3 -0.0000001061 0.0000001311 -0.1598205876 + force: 4 -0.1385913439 -0.0000000021 -0.0799389067 + force: 5 -0.1385913546 -0.0000000021 0.0799389084 + force: 6 -0.0000001061 0.0000001311 0.1598206053 + force: 7 0.0725401894 -0.0000000032 -0.0446206450 + force: 8 -0.0000037216 -0.0000009304 -0.0836180813 + force: 9 -0.0725400858 -0.0000000032 -0.0446206841 + force: 10 -0.0725400863 -0.0000000032 0.0446206939 + force: 11 -0.0000037227 -0.0000009304 0.0836180823 + force: 12 0.0725401730 -0.0000000032 0.0446206429 + + force: Maximum force : 0.15982061(Ha/a0) on atom 6 in z direction + force: Force Residual: 0.12795594 Ha/a0 + force: Total stress: -6.75548210 11.18670233 -6.67715096 GPa + force: Average pressure: 0.74864357 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.35202E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2047.494 MB + + Total run time was: 271.101 seconds diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 0 1 2 0 0.000000 #orbital l, n, z, is_polarized, population + 314 0.0100170843787149 3.1353474105377774 + 0.00000000000 2.38066178276 + 0.01001708438 2.38028386095 + 0.02003416876 2.37915055442 + 0.03005125314 2.37726415738 + 0.04006833751 2.37462840057 + 0.05008542189 2.37124845350 + 0.06010250627 2.36713090035 + 0.07011959065 2.36228369805 + 0.08013667503 2.35671612469 + 0.09015375941 2.35043871992 + 0.10017084379 2.34346321821 + 0.11018792817 2.33580247585 + 0.12020501254 2.32747039277 + 0.13022209692 2.31848182990 + 0.14023918130 2.30885252337 + 0.15025626568 2.29859899641 + 0.16027335006 2.28773847006 + 0.17029043444 2.27628877374 + 0.18030751882 2.26426825665 + 0.19032460320 2.25169570100 + 0.20034168757 2.23859023805 + 0.21035877195 2.22497126767 + 0.22037585633 2.21085838229 + 0.23039294071 2.19627129597 + 0.24041002509 2.18122977902 + 0.25042710947 2.16575359864 + 0.26044419385 2.14986246621 + 0.27046127823 2.13357599103 + 0.28047836260 2.11691364097 + 0.29049544698 2.09989470987 + 0.30051253136 2.08253829151 + 0.31052961574 2.06486326016 + 0.32054670012 2.04688825704 + 0.33056378450 2.02863168253 + 0.34058086888 2.01011169327 + 0.35059795326 1.99134620407 + 0.36061503763 1.97235289339 + 0.37063212201 1.95314921195 + 0.38064920639 1.93375239375 + 0.39066629077 1.91417946857 + 0.40068337515 1.89444727530 + 0.41070045953 1.87457247515 + 0.42071754391 1.85457156419 + 0.43073462828 1.83446088435 + 0.44075171266 1.81425663215 + 0.45076879704 1.79397486484 + 0.46078588142 1.77363150305 + 0.47080296580 1.75324232979 + 0.48082005018 1.73282298522 + 0.49083713456 1.71238895723 + 0.50085421894 1.69195556722 + 0.51087130331 1.67153795148 + 0.52088838769 1.65115103801 + 0.53090547207 1.63080951896 + 0.54092255645 1.61052781887 + 0.55093964083 1.59032005947 + 0.56095672521 1.57020002070 + 0.57097380959 1.55018109967 + 0.58099089397 1.53027626673 + 0.59100797834 1.51049802077 + 0.60102506272 1.49085834334 + 0.61104214710 1.47136865298 + 0.62105923148 1.45203976041 + 0.63107631586 1.43288182507 + 0.64109340024 1.41390431447 + 0.65111048462 1.39511596629 + 0.66112756900 1.37652475466 + 0.67114465337 1.35813786083 + 0.68116173775 1.33996164913 + 0.69117882213 1.32200164870 + 0.70119590651 1.30426254136 + 0.71121299089 1.28674815619 + 0.72123007527 1.26946147088 + 0.73124715965 1.25240462026 + 0.74126424402 1.23557891185 + 0.75128132840 1.21898484855 + 0.76129841278 1.20262215826 + 0.77131549716 1.18648983013 + 0.78133258154 1.17058615716 + 0.79134966592 1.15490878463 + 0.80136675030 1.13945476378 + 0.81138383468 1.12422061019 + 0.82140091905 1.10920236604 + 0.83141800343 1.09439566555 + 0.84143508781 1.07979580275 + 0.85145217219 1.06539780065 + 0.86146925657 1.05119648106 + 0.87148634095 1.03718653400 + 0.88150342533 1.02336258592 + 0.89152050971 1.00971926583 + 0.90153759408 0.99625126841 + 0.91155467846 0.98295341342 + 0.92157176284 0.96982070060 + 0.93158884722 0.95684835939 + 0.94160593160 0.94403189287 + 0.95162301598 0.93136711545 + 0.96164010036 0.91885018384 + 0.97165718474 0.90647762103 + 0.98167426911 0.89424633309 + 0.99169135349 0.88215361840 + 1.00170843787 0.87019716987 + 1.01172552225 0.85837507412 + 1.02174260663 0.84668575309 + 1.03175969101 0.83512778448 + 1.04177677539 0.82369976465 + 1.05179385977 0.81240030412 + 1.06181094414 0.80122803130 + 1.07182802852 0.79018159050 + 1.08184511290 0.77925964157 + 1.09186219728 0.76846086002 + 1.10187928166 0.75778393676 + 1.11189636604 0.74722757801 + 1.12191345042 0.73679050512 + 1.13193053479 0.72647145439 + 1.14194761917 0.71626917695 + 1.15196470355 0.70618243860 + 1.16198178793 0.69621001960 + 1.17199887231 0.68635071460 + 1.18201595669 0.67660333238 + 1.19203304107 0.66696669579 + 1.20205012545 0.65743964153 + 1.21206720982 0.64802102003 + 1.22208429420 0.63870969529 + 1.23210137858 0.62950454470 + 1.24211846296 0.62040445892 + 1.25213554734 0.61140834170 + 1.26215263172 0.60251510975 + 1.27216971610 0.59372369259 + 1.28218680048 0.58503303239 + 1.29220388485 0.57644208380 + 1.30222096923 0.56794981387 + 1.31223805361 0.55955520181 + 1.32225513799 0.55125723893 + 1.33227222237 0.54305492844 + 1.34228930675 0.53494728533 + 1.35230639113 0.52693333623 + 1.36232347551 0.51901211924 + 1.37234055988 0.51118268384 + 1.38235764426 0.50344409070 + 1.39237472864 0.49579541157 + 1.40239181302 0.48823572915 + 1.41240889740 0.48076413693 + 1.42242598178 0.47337973908 + 1.43244306616 0.46608165028 + 1.44246015053 0.45886899565 + 1.45247723491 0.45174091056 + 1.46249431929 0.44469654054 + 1.47251140367 0.43773504112 + 1.48252848805 0.43085557775 + 1.49254557243 0.42405732563 + 1.50256265681 0.41733946959 + 1.51257974119 0.41070120400 + 1.52259682556 0.40414173262 + 1.53261390994 0.39766026850 + 1.54263099432 0.39125603384 + 1.55264807870 0.38492825989 + 1.56266516308 0.37867618683 + 1.57268224746 0.37249906365 + 1.58269933184 0.36639614805 + 1.59271641622 0.36036670630 + 1.60273350059 0.35441001317 + 1.61275058497 0.34852535179 + 1.62276766935 0.34271201356 + 1.63278475373 0.33696929802 + 1.64280183811 0.33129651279 + 1.65281892249 0.32569297339 + 1.66283600687 0.32015800322 + 1.67285309125 0.31469093343 + 1.68287017562 0.30929110278 + 1.69288726000 0.30395785760 + 1.70290434438 0.29869055166 + 1.71292142876 0.29348854607 + 1.72293851314 0.28835120922 + 1.73295559752 0.28327791663 + 1.74297268190 0.27826805092 + 1.75298976628 0.27332100168 + 1.76300685065 0.26843616537 + 1.77302393503 0.26361294528 + 1.78304101941 0.25885075140 + 1.79305810379 0.25414900033 + 1.80307518817 0.24950711524 + 1.81309227255 0.24492452575 + 1.82310935693 0.24040066785 + 1.83312644130 0.23593498381 + 1.84314352568 0.23152692214 + 1.85316061006 0.22717593747 + 1.86317769444 0.22288149049 + 1.87319477882 0.21864304787 + 1.88321186320 0.21446008216 + 1.89322894758 0.21033207179 + 1.90324603196 0.20625850089 + 1.91326311633 0.20223885930 + 1.92328020071 0.19827264248 + 1.93329728509 0.19435935141 + 1.94331436947 0.19049849255 + 1.95333145385 0.18668957775 + 1.96334853823 0.18293212423 + 1.97336562261 0.17922565443 + 1.98338270699 0.17556969603 + 1.99339979136 0.17196378184 + 2.00341687574 0.16840744974 + 2.01343396012 0.16490024263 + 2.02345104450 0.16144170835 + 2.03346812888 0.15803139965 + 2.04348521326 0.15466887408 + 2.05350229764 0.15135369401 + 2.06351938202 0.14808542647 + 2.07353646639 0.14486364320 + 2.08355355077 0.14168792049 + 2.09357063515 0.13855783922 + 2.10358771953 0.13547298474 + 2.11360480391 0.13243294683 + 2.12362188829 0.12943731967 + 2.13363897267 0.12648570177 + 2.14365605704 0.12357769593 + 2.15367314142 0.12071290915 + 2.16369022580 0.11789095264 + 2.17370731018 0.11511144173 + 2.18372439456 0.11237399584 + 2.19374147894 0.10967823843 + 2.20375856332 0.10702379693 + 2.21377564770 0.10441030274 + 2.22379273207 0.10183739112 + 2.23380981645 0.09930470123 + 2.24382690083 0.09681187600 + 2.25384398521 0.09435856215 + 2.26386106959 0.09194441010 + 2.27387815397 0.08956907396 + 2.28389523835 0.08723221150 + 2.29391232273 0.08493348404 + 2.30392940710 0.08267255651 + 2.31394649148 0.08044909731 + 2.32396357586 0.07826277835 + 2.33398066024 0.07611327495 + 2.34399774462 0.07400026587 + 2.35401482900 0.07192343320 + 2.36403191338 0.06988246236 + 2.37404899776 0.06787704207 + 2.38406608213 0.06590686430 + 2.39408316651 0.06397162423 + 2.40410025089 0.06207102023 + 2.41411733527 0.06020475381 + 2.42413441965 0.05837252959 + 2.43415150403 0.05657405529 + 2.44416858841 0.05480904166 + 2.45418567279 0.05307720246 + 2.46420275716 0.05137825444 + 2.47421984154 0.04971191729 + 2.48423692592 0.04807791362 + 2.49425401030 0.04647596893 + 2.50427109468 0.04490581158 + 2.51428817906 0.04336717273 + 2.52430526344 0.04185978636 + 2.53432234781 0.04038338921 + 2.54433943219 0.03893772074 + 2.55435651657 0.03752252314 + 2.56437360095 0.03613754125 + 2.57439068533 0.03478252260 + 2.58440776971 0.03345721729 + 2.59442485409 0.03216137805 + 2.60444193847 0.03089476018 + 2.61445902284 0.02965712149 + 2.62447610722 0.02844822234 + 2.63449319160 0.02726782555 + 2.64451027598 0.02611569640 + 2.65452736036 0.02499160264 + 2.66454444474 0.02389531438 + 2.67456152912 0.02282660415 + 2.68457861350 0.02178524684 + 2.69459569787 0.02077101965 + 2.70461278225 0.01978370212 + 2.71462986663 0.01882307606 + 2.72464695101 0.01788892555 + 2.73466403539 0.01698103691 + 2.74468111977 0.01609919867 + 2.75469820415 0.01524320155 + 2.76471528853 0.01441283847 + 2.77473237290 0.01360790447 + 2.78474945728 0.01282819673 + 2.79476654166 0.01207351452 + 2.80478362604 0.01134365920 + 2.81480071042 0.01063843420 + 2.82481779480 0.00995764499 + 2.83483487918 0.00930109903 + 2.84485196356 0.00866860582 + 2.85486904793 0.00805997681 + 2.86488613231 0.00747502540 + 2.87490321669 0.00691356695 + 2.88492030107 0.00637541872 + 2.89493738545 0.00586039988 + 2.90495446983 0.00536833145 + 2.91497155421 0.00489903634 + 2.92498863858 0.00445233928 + 2.93500572296 0.00402806681 + 2.94502280734 0.00362604729 + 2.95503989172 0.00324611086 + 2.96505697610 0.00288808940 + 2.97507406048 0.00255181656 + 2.98509114486 0.00223712771 + 2.99510822924 0.00194385991 + 3.00512531361 0.00167185194 + 3.01514239799 0.00142094422 + 3.02515948237 0.00119097886 + 3.03517656675 0.00098179959 + 3.04519365113 0.00079325175 + 3.05521073551 0.00062518231 + 3.06522781989 0.00047743980 + 3.07524490427 0.00034987435 + 3.08526198864 0.00024233762 + 3.09527907302 0.00015468283 + 3.10529615740 0.00008676457 + 3.11531324178 0.00003843916 + 3.12533032616 0.00000956450 + 3.13534741054 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..b9821a238 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/13 at 17:40 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord new file mode 100644 index 000000000..1ec35a695 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord @@ -0,0 +1,16 @@ + 18.897261245651 0.000000000000 0.000000000000 + 0.000000000000 11.338356747390 0.000000000000 + 0.000000000000 0.000000000000 18.897261245651 + 12 C H + 0.3787565515 0.5000001426 0.4300001226 1 T T T + 0.3787565515 0.5000001426 0.5700001625 1 T T T + 0.5000001426 0.5000001426 0.6400001825 1 T T T + 0.6212437337 0.5000001426 0.5700001625 1 T T T + 0.6212437337 0.5000001426 0.4300001226 1 T T T + 0.5000001426 0.5000001426 0.3600001027 1 T T T + 0.2844463581 0.5000001426 0.6244501781 2 T T T + 0.5000001426 0.5000001426 0.7489002136 2 T T T + 0.7155539270 0.5000001426 0.6244501781 2 T T T + 0.7155539270 0.5000001426 0.3755501071 2 T T T + 0.5000001426 0.5000001426 0.2511000716 2 T T T + 0.2844463593 0.5000001426 0.3755501078 2 T T T diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input new file mode 100644 index 000000000..886064ed4 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input @@ -0,0 +1,40 @@ +IO.Title isolated C6H6 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-2 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_out.ref b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_out.ref new file mode 100644 index 000000000..84f5fe732 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_out.ref @@ -0,0 +1,135 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 18.8973 a0 x 11.3384 a0 x 18.8973 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 7.1575 5.6692 8.1258 1 + 2 7.1575 5.6692 10.7714 1 + 3 9.4486 5.6692 12.0943 1 + 4 11.7398 5.6692 10.7714 1 + 5 11.7398 5.6692 8.1258 1 + 6 9.4486 5.6692 6.8030 1 + 7 5.3753 5.6692 11.8004 2 + 8 9.4486 5.6692 14.1522 2 + 9 13.5220 5.6692 11.8004 2 + 10 13.5220 5.6692 7.0969 2 + 11 9.4486 5.6692 4.7451 2 + 12 5.3753 5.6692 7.0969 2 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/13 at 17:42 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C6H6 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 96 x 60 x 96 + + Integration grid spacing: 0.197 a0 x 0.189 a0 x 0.197 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.086 4 H | + | 2 12.011 4.000 6.496 9 C | + -------------------------------------------------------- + SCF tolerance: 0.01000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 30.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -35.023401126219227 Ha + Free Energy (E-TS) : -35.027728454246770 Ha + PulayMixSC: Pulay iteration 1 residual: 0.89186E-02 + PulayMixSC: reached SCF residual of 0.89186E-02 after 1 iterations + | Number of electrons = 30.000000 + | GS Energy as E-(1/2)TS = -35.025564790232998 Ha + | Free Energy as E-TS = -35.027728454246770 Ha + |* Harris-Foulkes energy = -35.023401126219227 Ha + |* DFT total energy = -34.925187220063577 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.1389219568 0.0000000016 0.0801333409 + force: 2 0.1389219410 0.0000000016 -0.0801333398 + force: 3 -0.0000000128 0.0000000930 -0.1602534887 + force: 4 -0.1389219434 0.0000000016 -0.0801333465 + force: 5 -0.1389219486 0.0000000016 0.0801333414 + force: 6 -0.0000000127 0.0000000930 0.1602534966 + force: 7 0.1833789566 -0.0000000035 -0.1085875785 + force: 8 -0.0000033996 -0.0000008259 -0.2118217135 + force: 9 -0.1833788284 -0.0000000035 -0.1085876127 + force: 10 -0.1833788299 -0.0000000035 0.1085876301 + force: 11 -0.0000034010 -0.0000008259 0.2118217208 + force: 12 0.1833789427 -0.0000000035 0.1085875842 + + force: Maximum force : 0.21182172(Ha/a0) on atom 11 in z direction + force: Force Residual: 0.18833884 Ha/a0 + force: Total stress: -7.52780366 9.87307493 -7.45480733 GPa + force: Average pressure: 1.70317868 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.35023E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2047.177 MB + + Total run time was: 107.266 seconds diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..036660027 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/13 at 17:39 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641698 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 + 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.83780326521 + 0.01001080949 1.75846754821 + 0.02002161899 1.70600498116 + 0.03003242848 1.66528974981 + 0.04004323797 1.63051606068 + 0.05005404747 1.59944748536 + 0.06006485696 1.57094741186 + 0.07007566645 1.54434958066 + 0.08008647595 1.51922768285 + 0.09009728544 1.49529239219 + 0.10010809494 1.47233891198 + 0.11011890443 1.45021762326 + 0.12012971392 1.42881644701 + 0.13014052342 1.40804963585 + 0.14015133291 1.38785032608 + 0.15016214240 1.36816540901 + 0.16017295190 1.34895189922 + 0.17018376139 1.33017430892 + 0.18019457088 1.31180272272 + 0.19020538038 1.29381137589 + 0.20021618987 1.27617760442 + 0.21022699936 1.25888107570 + 0.22023780886 1.24190323477 + 0.23024861835 1.22522691766 + 0.24025942784 1.20883609465 + 0.25027023734 1.19271571409 + 0.26028104683 1.17685162264 + 0.27029185632 1.16123054210 + 0.28030266582 1.14584008564 + 0.29031347531 1.13066879931 + 0.30032428481 1.11570621646 + 0.31033509430 1.10094291479 + 0.32034590379 1.08637056766 + 0.33035671329 1.07198198294 + 0.34036752278 1.05777112416 + 0.35037833227 1.04373311080 + 0.36038914177 1.02986419531 + 0.37039995126 1.01616171652 + 0.38041076075 1.00262402993 + 0.39042157025 0.98925041665 + 0.40043237974 0.97604097354 + 0.41044318923 0.96299648816 + 0.42045399873 0.95011830230 + 0.43046480822 0.93740816858 + 0.44047561771 0.92486810442 + 0.45048642721 0.91250024819 + 0.46049723670 0.90030672143 + 0.47050804620 0.88828950130 + 0.48051885569 0.87645030662 + 0.49052966518 0.86479050037 + 0.50054047468 0.85331101057 + 0.51055128417 0.84201227122 + 0.52056209366 0.83089418377 + 0.53057290316 0.81995609904 + 0.54058371265 0.80919681882 + 0.55059452214 0.79861461576 + 0.56060533164 0.78820726930 + 0.57061614113 0.77797211568 + 0.58062695062 0.76790610859 + 0.59063776012 0.75800588809 + 0.60064856961 0.74826785429 + 0.61065937910 0.73868824277 + 0.62067018860 0.72926319907 + 0.63068099809 0.71998884913 + 0.64069180758 0.71086136374 + 0.65070261708 0.70187701477 + 0.66071342657 0.69303222173 + 0.67072423607 0.68432358766 + 0.68073504556 0.67574792385 + 0.69074585505 0.66730226319 + 0.70075666455 0.65898386262 + 0.71076747404 0.65079019585 + 0.72077828353 0.64271891342 + 0.73078909303 0.63476774675 + 0.74079990252 0.62693446959 + 0.75081071201 0.61921690379 + 0.76082152151 0.61161291698 + 0.77083233100 0.60412042174 + 0.78084314049 0.59673737462 + 0.79085394999 0.58946177533 + 0.80086475948 0.58229166593 + 0.81087556897 0.57522513002 + 0.82088637847 0.56826029204 + 0.83089718796 0.56139531653 + 0.84090799745 0.55462840750 + 0.85091880695 0.54795780770 + 0.86092961644 0.54138179801 + 0.87094042594 0.53489869674 + 0.88095123543 0.52850685898 + 0.89096204492 0.52220467599 + 0.90097285442 0.51599057445 + 0.91098366391 0.50986301586 + 0.92099447340 0.50382049580 + 0.93100528290 0.49786154324 + 0.94101609239 0.49198471986 + 0.95102690188 0.48618861930 + 0.96103771138 0.48047186641 + 0.97104852087 0.47483311653 + 0.98105933036 0.46927105474 + 0.99107013986 0.46378439506 + 1.00108094935 0.45837187971 + 1.01109175884 0.45303227831 + 1.02110256834 0.44776438716 + 1.03111337783 0.44256702840 + 1.04112418733 0.43743904932 + 1.05113499682 0.43237932161 + 1.06114580631 0.42738674066 + 1.07115661581 0.42246022492 + 1.08116742530 0.41759871522 + 1.09117823479 0.41280117422 + 1.10118904429 0.40806658573 + 1.11119985378 0.40339395419 + 1.12121066327 0.39878230411 + 1.13122147277 0.39423067953 + 1.14123228226 0.38973814350 + 1.15124309175 0.38530377762 + 1.16125390125 0.38092668151 + 1.17126471074 0.37660597238 + 1.18127552023 0.37234078456 + 1.19128632973 0.36813026910 + 1.20129713922 0.36397359333 + 1.21130794871 0.35986994046 + 1.22131875821 0.35581850918 + 1.23132956770 0.35181851330 + 1.24134037720 0.34786918138 + 1.25135118669 0.34396975636 + 1.26136199618 0.34011949521 + 1.27137280568 0.33631766863 + 1.28138361517 0.33256356071 + 1.29139442466 0.32885646861 + 1.30140523416 0.32519570226 + 1.31141604365 0.32158058406 + 1.32142685314 0.31801044860 + 1.33143766264 0.31448464238 + 1.34144847213 0.31100252356 + 1.35145928162 0.30756346166 + 1.36147009112 0.30416683732 + 1.37148090061 0.30081204208 + 1.38149171010 0.29749847808 + 1.39150251960 0.29422555791 + 1.40151332909 0.29099270429 + 1.41152413859 0.28779934992 + 1.42153494808 0.28464493723 + 1.43154575757 0.28152891818 + 1.44155656707 0.27845075407 + 1.45156737656 0.27540991529 + 1.46157818605 0.27240588121 + 1.47158899555 0.26943813992 + 1.48159980504 0.26650618807 + 1.49161061453 0.26360953071 + 1.50162142403 0.26074768110 + 1.51163223352 0.25792016053 + 1.52164304301 0.25512649817 + 1.53165385251 0.25236623093 + 1.54166466200 0.24963890324 + 1.55167547149 0.24694406698 + 1.56168628099 0.24428128124 + 1.57169709048 0.24165011227 + 1.58170789997 0.23905013327 + 1.59171870947 0.23648092425 + 1.60172951896 0.23394207197 + 1.61174032846 0.23143316971 + 1.62175113795 0.22895381720 + 1.63176194744 0.22650362049 + 1.64177275694 0.22408219183 + 1.65178356643 0.22168914951 + 1.66179437592 0.21932411780 + 1.67180518542 0.21698672680 + 1.68181599491 0.21467661233 + 1.69182680440 0.21239341584 + 1.70183761390 0.21013678430 + 1.71184842339 0.20790637008 + 1.72185923288 0.20570183086 + 1.73187004238 0.20352282952 + 1.74188085187 0.20136903408 + 1.75189166136 0.19924011754 + 1.76190247086 0.19713575787 + 1.77191328035 0.19505563784 + 1.78192408985 0.19299944497 + 1.79193489934 0.19096687146 + 1.80194570883 0.18895761408 + 1.81195651833 0.18697137409 + 1.82196732782 0.18500785715 + 1.83197813731 0.18306677327 + 1.84198894681 0.18114783672 + 1.85199975630 0.17925076594 + 1.86201056579 0.17737528349 + 1.87202137529 0.17552111594 + 1.88203218478 0.17368799385 + 1.89204299427 0.17187565167 + 1.90205380377 0.17008382766 + 1.91206461326 0.16831226386 + 1.92207542275 0.16656070601 + 1.93208623225 0.16482890345 + 1.94209704174 0.16311660913 + 1.95210785123 0.16142357948 + 1.96211866073 0.15974957440 + 1.97212947022 0.15809435716 + 1.98214027972 0.15645769439 + 1.99215108921 0.15483935598 + 2.00216189870 0.15323911505 + 2.01217270820 0.15165674789 + 2.02218351769 0.15009203389 + 2.03219432718 0.14854475554 + 2.04220513668 0.14701469833 + 2.05221594617 0.14550165069 + 2.06222675566 0.14400540401 + 2.07223756516 0.14252575253 + 2.08224837465 0.14106249331 + 2.09225918414 0.13961542619 + 2.10226999364 0.13818435374 + 2.11228080313 0.13676908124 + 2.12229161262 0.13536941660 + 2.13230242212 0.13398517033 + 2.14231323161 0.13261615552 + 2.15232404111 0.13126218776 + 2.16233485060 0.12992308515 + 2.17234566009 0.12859866822 + 2.18235646959 0.12728875991 + 2.19236727908 0.12599318552 + 2.20237808857 0.12471177270 + 2.21238889807 0.12344435138 + 2.22239970756 0.12219075376 + 2.23241051705 0.12095081427 + 2.24242132655 0.11972436952 + 2.25243213604 0.11851125829 + 2.26244294553 0.11731132149 + 2.27245375503 0.11612440212 + 2.28246456452 0.11495034523 + 2.29247537401 0.11378899793 + 2.30248618351 0.11264020930 + 2.31249699300 0.11150383042 + 2.32250780249 0.11037971430 + 2.33251861199 0.10926771586 + 2.34252942148 0.10816769192 + 2.35254023098 0.10707950114 + 2.36255104047 0.10600300403 + 2.37256184996 0.10493806289 + 2.38257265946 0.10388454181 + 2.39258346895 0.10284230662 + 2.40259427844 0.10181122488 + 2.41260508794 0.10079116587 + 2.42261589743 0.09978200052 + 2.43262670692 0.09878360143 + 2.44263751642 0.09779584283 + 2.45264832591 0.09681860055 + 2.46265913540 0.09585175201 + 2.47266994490 0.09489517620 + 2.48268075439 0.09394875362 + 2.49269156388 0.09301236632 + 2.50270237338 0.09208589783 + 2.51271318287 0.09116923317 + 2.52272399236 0.09026225879 + 2.53273480186 0.08936486259 + 2.54274561135 0.08847693390 + 2.55275642085 0.08759836342 + 2.56276723034 0.08672904323 + 2.57277803983 0.08586886678 + 2.58278884933 0.08501772884 + 2.59279965882 0.08417552553 + 2.60281046831 0.08334215424 + 2.61282127781 0.08251751366 + 2.62283208730 0.08170150374 + 2.63284289679 0.08089402569 + 2.64285370629 0.08009498193 + 2.65286451578 0.07930427612 + 2.66287532527 0.07852181310 + 2.67288613477 0.07774749892 + 2.68289694426 0.07698124076 + 2.69290775375 0.07622294699 + 2.70291856325 0.07547252707 + 2.71292937274 0.07472989163 + 2.72294018224 0.07399495236 + 2.73295099173 0.07326762209 + 2.74296180122 0.07254781467 + 2.75297261072 0.07183544506 + 2.76298342021 0.07113042924 + 2.77299422970 0.07043268424 + 2.78300503920 0.06974212810 + 2.79301584869 0.06905867986 + 2.80302665818 0.06838225957 + 2.81303746768 0.06771278825 + 2.82304827717 0.06705018790 + 2.83305908666 0.06639438145 + 2.84306989616 0.06574529279 + 2.85308070565 0.06510284674 + 2.86309151514 0.06446696903 + 2.87310232464 0.06383758630 + 2.88311313413 0.06321462608 + 2.89312394362 0.06259801679 + 2.90313475312 0.06198768771 + 2.91314556261 0.06138356898 + 2.92315637211 0.06078559160 + 2.93316718160 0.06019368740 + 2.94317799109 0.05960778902 + 2.95318880059 0.05902782994 + 2.96319961008 0.05845374442 + 2.97321041957 0.05788546755 + 2.98322122907 0.05732293516 + 2.99323203856 0.05676608389 + 3.00324284805 0.05621485112 + 3.01325365755 0.05566917500 + 3.02326446704 0.05512899440 + 3.03327527653 0.05459424897 + 3.04328608603 0.05406487903 + 3.05329689552 0.05354082565 + 3.06330770501 0.05302203061 + 3.07331851451 0.05250843636 + 3.08332932400 0.05199998606 + 3.09334013350 0.05149662354 + 3.10335094299 0.05099829332 + 3.11336175248 0.05050494054 + 3.12337256198 0.05001651105 + 3.13338337147 0.04953295129 + 3.14339418096 0.04905420838 + 3.15340499046 0.04858023004 + 3.16341579995 0.04811096463 + 3.17342660944 0.04764636111 + 3.18343741894 0.04718636906 + 3.19344822843 0.04673093864 + 3.20345903792 0.04628002061 + 3.21346984742 0.04583356631 + 3.22348065691 0.04539152766 + 3.23349146640 0.04495385713 + 3.24350227590 0.04452050777 + 3.25351308539 0.04409143318 + 3.26352389488 0.04366658749 + 3.27353470438 0.04324592540 + 3.28354551387 0.04282940210 + 3.29355632337 0.04241697335 + 3.30356713286 0.04200859539 + 3.31357794235 0.04160422500 + 3.32358875185 0.04120381945 + 3.33359956134 0.04080733652 + 3.34361037083 0.04041473448 + 3.35362118033 0.04002597208 + 3.36363198982 0.03964100855 + 3.37364279931 0.03925980361 + 3.38365360881 0.03888231744 + 3.39366441830 0.03850851067 + 3.40367522779 0.03813834440 + 3.41368603729 0.03777178019 + 3.42369684678 0.03740878002 + 3.43370765627 0.03704930633 + 3.44371846577 0.03669332199 + 3.45372927526 0.03634079029 + 3.46374008476 0.03599167496 + 3.47375089425 0.03564594013 + 3.48376170374 0.03530355035 + 3.49377251324 0.03496447058 + 3.50378332273 0.03462866619 + 3.51379413222 0.03429610292 + 3.52380494172 0.03396674692 + 3.53381575121 0.03364056475 + 3.54382656070 0.03331752330 + 3.55383737020 0.03299758989 + 3.56384817969 0.03268073218 + 3.57385898918 0.03236691822 + 3.58386979868 0.03205611639 + 3.59388060817 0.03174829547 + 3.60389141766 0.03144342458 + 3.61390222716 0.03114147317 + 3.62391303665 0.03084241106 + 3.63392384614 0.03054620841 + 3.64393465564 0.03025283570 + 3.65394546513 0.02996226376 + 3.66395627463 0.02967446374 + 3.67396708412 0.02938940713 + 3.68397789361 0.02910706572 + 3.69398870311 0.02882741162 + 3.70399951260 0.02855041727 + 3.71401032209 0.02827605539 + 3.72402113159 0.02800429905 + 3.73403194108 0.02773512157 + 3.74404275057 0.02746849660 + 3.75405356007 0.02720439808 + 3.76406436956 0.02694280023 + 3.77407517905 0.02668367757 + 3.78408598855 0.02642700489 + 3.79409679804 0.02617275727 + 3.80410760753 0.02592091005 + 3.81411841703 0.02567143887 + 3.82412922652 0.02542431962 + 3.83414003601 0.02517952846 + 3.84415084551 0.02493704181 + 3.85416165500 0.02469683635 + 3.86417246450 0.02445888903 + 3.87418327399 0.02422317704 + 3.88419408348 0.02398967782 + 3.89420489298 0.02375836906 + 3.90421570247 0.02352922870 + 3.91422651196 0.02330223492 + 3.92423732146 0.02307736612 + 3.93424813095 0.02285460095 + 3.94425894044 0.02263391831 + 3.95426974994 0.02241529729 + 3.96428055943 0.02219871725 + 3.97429136892 0.02198415773 + 3.98430217842 0.02177159854 + 3.99431298791 0.02156101966 + 4.00432379740 0.02135240132 + 4.01433460690 0.02114572395 + 4.02434541639 0.02094096819 + 4.03435622589 0.02073811490 + 4.04436703538 0.02053714513 + 4.05437784487 0.02033804015 + 4.06438865437 0.02014078141 + 4.07439946386 0.01994535058 + 4.08441027335 0.01975172952 + 4.09442108285 0.01955990027 + 4.10443189234 0.01936984507 + 4.11444270183 0.01918154636 + 4.12445351133 0.01899498675 + 4.13446432082 0.01881014906 + 4.14447513031 0.01862701625 + 4.15448593981 0.01844557151 + 4.16449674930 0.01826579816 + 4.17450755879 0.01808767974 + 4.18451836829 0.01791119994 + 4.19452917778 0.01773634262 + 4.20453998727 0.01756309182 + 4.21455079677 0.01739143174 + 4.22456160626 0.01722134675 + 4.23457241576 0.01705282139 + 4.24458322525 0.01688584035 + 4.25459403474 0.01672038849 + 4.26460484424 0.01655645082 + 4.27461565373 0.01639401251 + 4.28462646322 0.01623305889 + 4.29463727272 0.01607357544 + 4.30464808221 0.01591554779 + 4.31465889170 0.01575896170 + 4.32466970120 0.01560380312 + 4.33468051069 0.01545005812 + 4.34469132018 0.01529771290 + 4.35470212968 0.01514675383 + 4.36471293917 0.01499716740 + 4.37472374866 0.01484894027 + 4.38473455816 0.01470205919 + 4.39474536765 0.01455651109 + 4.40475617715 0.01441228301 + 4.41476698664 0.01426936213 + 4.42477779613 0.01412773576 + 4.43478860563 0.01398739134 + 4.44479941512 0.01384831645 + 4.45481022461 0.01371049877 + 4.46482103411 0.01357392614 + 4.47483184360 0.01343858649 + 4.48484265309 0.01330446790 + 4.49485346259 0.01317155856 + 4.50486427208 0.01303984677 + 4.51487508157 0.01290932096 + 4.52488589107 0.01277996968 + 4.53489670056 0.01265178160 + 4.54490751005 0.01252474548 + 4.55491831955 0.01239885023 + 4.56492912904 0.01227408483 + 4.57493993853 0.01215043840 + 4.58495074803 0.01202790017 + 4.59496155752 0.01190645946 + 4.60497236702 0.01178610571 + 4.61498317651 0.01166682847 + 4.62499398600 0.01154861738 + 4.63500479550 0.01143146220 + 4.64501560499 0.01131535277 + 4.65502641448 0.01120027907 + 4.66503722398 0.01108623113 + 4.67504803347 0.01097319912 + 4.68505884296 0.01086117329 + 4.69506965246 0.01075014399 + 4.70508046195 0.01064010166 + 4.71509127144 0.01053103685 + 4.72510208094 0.01042294019 + 4.73511289043 0.01031580241 + 4.74512369992 0.01020961432 + 4.75513450942 0.01010436684 + 4.76514531891 0.01000005097 + 4.77515612841 0.00989665778 + 4.78516693790 0.00979417847 + 4.79517774739 0.00969260429 + 4.80518855689 0.00959192659 + 4.81519936638 0.00949213681 + 4.82521017587 0.00939322646 + 4.83522098537 0.00929518715 + 4.84523179486 0.00919801055 + 4.85524260435 0.00910168844 + 4.86525341385 0.00900621265 + 4.87526422334 0.00891157512 + 4.88527503283 0.00881776785 + 4.89528584233 0.00872478291 + 4.90529665182 0.00863261248 + 4.91530746131 0.00854124878 + 4.92531827081 0.00845068412 + 4.93532908030 0.00836091090 + 4.94533988979 0.00827192156 + 4.95535069929 0.00818370865 + 4.96536150878 0.00809626477 + 4.97537231828 0.00800958259 + 4.98538312777 0.00792365486 + 4.99539393726 0.00783847441 + 5.00540474676 0.00775403411 + 5.01541555625 0.00767032692 + 5.02542636574 0.00758734588 + 5.03543717524 0.00750508406 + 5.04544798473 0.00742353462 + 5.05545879422 0.00734269080 + 5.06546960372 0.00726254587 + 5.07548041321 0.00718309319 + 5.08549122270 0.00710432618 + 5.09550203220 0.00702623831 + 5.10551284169 0.00694882313 + 5.11552365118 0.00687207424 + 5.12553446068 0.00679598532 + 5.13554527017 0.00672055007 + 5.14555607966 0.00664576229 + 5.15556688916 0.00657161583 + 5.16557769865 0.00649810459 + 5.17558850815 0.00642522252 + 5.18559931764 0.00635296366 + 5.19561012713 0.00628132207 + 5.20562093663 0.00621029188 + 5.21563174612 0.00613986730 + 5.22564255561 0.00607004255 + 5.23565336511 0.00600081194 + 5.24566417460 0.00593216982 + 5.25567498409 0.00586411059 + 5.26568579359 0.00579662872 + 5.27569660308 0.00572971871 + 5.28570741257 0.00566337512 + 5.29571822207 0.00559759258 + 5.30572903156 0.00553236575 + 5.31573984105 0.00546768934 + 5.32575065055 0.00540355812 + 5.33576146004 0.00533996689 + 5.34577226954 0.00527691054 + 5.35578307903 0.00521438395 + 5.36579388852 0.00515238211 + 5.37580469802 0.00509090001 + 5.38581550751 0.00502993270 + 5.39582631700 0.00496947530 + 5.40583712650 0.00490952293 + 5.41584793599 0.00485007080 + 5.42585874548 0.00479111414 + 5.43586955498 0.00473264823 + 5.44588036447 0.00467466841 + 5.45589117396 0.00461717002 + 5.46590198346 0.00456014850 + 5.47591279295 0.00450359929 + 5.48592360244 0.00444751789 + 5.49593441194 0.00439189984 + 5.50594522143 0.00433674072 + 5.51595603092 0.00428203616 + 5.52596684042 0.00422778181 + 5.53597764991 0.00417397339 + 5.54598845941 0.00412060662 + 5.55599926890 0.00406767731 + 5.56601007839 0.00401518125 + 5.57602088789 0.00396311433 + 5.58603169738 0.00391147243 + 5.59604250687 0.00386025150 + 5.60605331637 0.00380944751 + 5.61606412586 0.00375905646 + 5.62607493535 0.00370907441 + 5.63608574485 0.00365949745 + 5.64609655434 0.00361032169 + 5.65610736383 0.00356154329 + 5.66611817333 0.00351315845 + 5.67612898282 0.00346516339 + 5.68613979231 0.00341755438 + 5.69615060181 0.00337032770 + 5.70616141130 0.00332347970 + 5.71617222080 0.00327700674 + 5.72618303029 0.00323090521 + 5.73619383978 0.00318517155 + 5.74620464928 0.00313980222 + 5.75621545877 0.00309479371 + 5.76622626826 0.00305014256 + 5.77623707776 0.00300584533 + 5.78624788725 0.00296189860 + 5.79625869674 0.00291829901 + 5.80626950624 0.00287504320 + 5.81628031573 0.00283212785 + 5.82629112522 0.00278954969 + 5.83630193472 0.00274730546 + 5.84631274421 0.00270539194 + 5.85632355370 0.00266380592 + 5.86633436320 0.00262254424 + 5.87634517269 0.00258160376 + 5.88635598218 0.00254098138 + 5.89636679168 0.00250067401 + 5.90637760117 0.00246067859 + 5.91638841067 0.00242099211 + 5.92639922016 0.00238161157 + 5.93641002965 0.00234253398 + 5.94642083915 0.00230375642 + 5.95643164864 0.00226527597 + 5.96644245813 0.00222708972 + 5.97645326763 0.00218919483 + 5.98646407712 0.00215158845 + 5.99647488661 0.00211426776 + 6.00648569611 0.00207722998 + 6.01649650560 0.00204047236 + 6.02650731509 0.00200399214 + 6.03651812459 0.00196778662 + 6.04652893408 0.00193185311 + 6.05653974357 0.00189618895 + 6.06655055307 0.00186079149 + 6.07656136256 0.00182565813 + 6.08657217206 0.00179078626 + 6.09658298155 0.00175617332 + 6.10659379104 0.00172181676 + 6.11660460054 0.00168771407 + 6.12661541003 0.00165386273 + 6.13662621952 0.00162026027 + 6.14663702902 0.00158690424 + 6.15664783851 0.00155379219 + 6.16665864800 0.00152092173 + 6.17666945750 0.00148829045 + 6.18668026699 0.00145589599 + 6.19669107648 0.00142373601 + 6.20670188598 0.00139180816 + 6.21671269547 0.00136011016 + 6.22672350496 0.00132863970 + 6.23673431446 0.00129739453 + 6.24674512395 0.00126637241 + 6.25675593344 0.00123557110 + 6.26676674294 0.00120498839 + 6.27677755243 0.00117462212 + 6.28678836193 0.00114447010 + 6.29679917142 0.00111453019 + 6.30680998091 0.00108480027 + 6.31682079041 0.00105527822 + 6.32683159990 0.00102596195 + 6.33684240939 0.00099684940 + 6.34685321889 0.00096793850 + 6.35686402838 0.00093922722 + 6.36687483787 0.00091071355 + 6.37688564737 0.00088239549 + 6.38689645686 0.00085427104 + 6.39690726635 0.00082633826 + 6.40691807585 0.00079859518 + 6.41692888534 0.00077103989 + 6.42693969483 0.00074367046 + 6.43695050433 0.00071648501 + 6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099966 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/docs/conf.py b/docs/conf.py index b5b0f6847..e139dcfd4 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -63,9 +63,9 @@ # built documents. # # The short X.Y version. -version = u'1.3' +version = u'1.4' # The full version, including alpha/beta/rc tags. -release = u'1.3' +release = u'1.4' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/docs/convergence.rst b/docs/convergence.rst index e0448b71e..a1b3b01b9 100644 --- a/docs/convergence.rst +++ b/docs/convergence.rst @@ -36,7 +36,13 @@ cutoff is set with the parameter: Grid.GridCutoff E where ``E`` is an energy in Hartrees. The grid spacing can also be -set manually, by specifying the number of grid points in each +set manually (in Bohr radii): + + :: + + Grid.GridSpacing d + +Or it can be set by specifying the number of grid points in each direction: :: diff --git a/docs/groundstate.rst b/docs/groundstate.rst index 6812e8469..faf796f26 100644 --- a/docs/groundstate.rst +++ b/docs/groundstate.rst @@ -101,6 +101,12 @@ arbitrary vector from the origin of the Brillouin zone, by specifying: Diag.MPShiftY 0.0 Diag.MPShiftZ 0.0 +For the Monkhorst-Pack approach, instead of specifying the number of +points in x, y and z explicitly, they can be set automatically by giving +a spacing in reciprocal space: ``Diag.dk`` where units are inverse Bohr +radii. The number of points will be chosen so that :math:`2\pi/(a\times dk)` +is less than the value specified. + Alternatively, the points in reciprocal space can be specified explicitly by giving a number of points and their locations and weights: diff --git a/docs/input-output.rst b/docs/input-output.rst index 68e2dbdd9..c8ea2427a 100644 --- a/docs/input-output.rst +++ b/docs/input-output.rst @@ -30,7 +30,7 @@ Full documentation can be found in :ref:`input_tags`. * ``Diag.MPMesh`` T/F * ``Diag.MPMeshX`` (and ``Y`` and ``Z``) N * ``Diag.GammaCentred`` T/F -* ``Grid.GridCutoff`` Energy in Ha (sets a grid spacing :math:`\delta x = \pi/\sqrt{2E}` for cutoff E in Ha) +* ``Grid.GridCutoff`` Energy in Ha (sets a grid spacing :math:`\delta x = \pi/\sqrt{2E}` for cutoff E in Ha; this spacing can also be set manually using ``Grid.GridSpacing`` in Bohr) * ``AtomMove.NumSteps`` N * ``AtomMove.MaxForceTol`` in Ha/bohr * ``AtomMove.OptCell`` T/F (optimises simulation cell size) diff --git a/docs/input_tags.rst b/docs/input_tags.rst index 7d4ab7344..b3180c33c 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -52,11 +52,16 @@ General.FunctionalType (*integer*) GGA PBE + Zhang-Yang 98 (revPBE) 102 :cite:`e-Zhang:1998oq` GGA PBE + Hammer-Hansen-Norskov 99 (RPBE) 103 :cite:`e-Hammer1999` GGA WC 104 :cite:`e-Wu:2006cu` + hybrid PBE0 (25% of exact exchange) 201 :cite:`e-Perdew1996hyb` ========================================= ======= ======================= At the moment, only LSDA Perdew-Wang 92 and the three GGA Perdew-Burke-Ernzerhof functional variants can be used in spin polarised calculations. + At the moment, only hybrid functionals with GGA PBE are allowed. Fraction of + exact exchange can be tuned. **Warning**: EXX contribution to forces are not + implemented yet. + Note that, if the code is compiled with LibXC, the full LibXC set of functionals is available, selected with a negative six digit number (-XXXCCC or -CCCXXX). @@ -395,6 +400,12 @@ Grid.GridCutoff (*real*) Default: 50 Ha. +Grid.GridSpacing (*real*) + As an alternative, the grid spacing in Bohr radii can be set (the code will determine a number + of grid points that will be below this value) + + Default: zero (value taken from Grid.GridCutoff above) + Go to :ref:`top `. .. _input_minE: @@ -662,7 +673,13 @@ Diag.GammaCentred (*boolean*) Selects Monkhorst-Pack mesh centred on the Gamma point *default*: F - + +Diag.dk (*real*) + Sets the number of k-points in the Monkhorst-Pack method so that the spacing + in reciprocal space is less than the specified value. + + *default*: 0.0 + Diag.PaddingHmatrix (*boolean*) Setting this flag allows the Hamiltonian and overlap matrices to be made larger than their physical size, so that ScaLAPACK block sizes can @@ -675,8 +692,11 @@ Diag.PaddingHmatrix (*boolean*) Diag.BlockSizeR (*integer*) Block size for rows (See next). + From v1.4, the default value is 32 when Diag.PaddingHmatrix is true. + It is recommended to check the efficiency (CPU time) on your platform by changing this value. + Usually 20-40 is appropriate. - *default*: Determined automatically + *default*: 32 or Determined automatically (if Diag.PaddingHmatrix= true) Diag.BlockSizeC (*integer*) R ... rows, C ... columns @@ -1334,6 +1354,42 @@ cDFT.AtomGroups (*block*) Go to :ref:`top `. +.. _input_exx: + +Exact exchange (EXX) +-------------------- + +EXX.Alpha (*real*) + Fraction of exact exchange for the density functional XC + functional. For example, a value of 1 yields to full EXX with + no GGA exchange. + + *default*: 0.25 + +EXX.Scheme (*integer*) + Select the algorithm to compute EXX matrix elements based on local + numerical Poisson solver. Either the contraction reduction + integral (CRI) method or full/screened computation + of the electron repulsion integrals (ERIs) at each SCF step. For + the latter, possibility of storing the integrals computed at the + first SCF step is available. + + - 1 Direct SCF using the CRI algorithm + - 2 Direct SCF using explicit calculation of ERIs + - 3 Indirect SCF using explicit calculation of ERIs and storage + + We recommand either 1 or 3. + + *default*: 1 + +EXX.Grid (*string*) + Grid accuracy for numerical solution of local the Poisson equation. + Choose either ``coarse``, ``standard`` or ``fine``. + + *default*: ``standard`` + +Go to :ref:`top `. + .. _input_vdw: vdW-DF diff --git a/docs/installing.rst b/docs/installing.rst index 2c5ebc3e9..82cb3da92 100644 --- a/docs/installing.rst +++ b/docs/installing.rst @@ -86,6 +86,8 @@ Compiler flags to enable OpenMP are dependent on the vendor, but should be speci On some systems, the default stack size for OpenMP is set to be rather small, and this can cause a segmentation fault when running with multiple threads. We recommend testing the effect of the environment variable ``OMP_STACKSIZE`` (and suggest setting it to 50M or larger as a first test). +Most OpenMP multi-threading in CONQUEST uses the ``runtime`` schedule. This means the type of scheduling of work to threads can be set by the user by setting the ``OMP_SCHEDULE`` `variable`_. If the variable is unset, OpenMP will use a default implementation defined schedule. + Go to :ref:`top ` .. _install_spack: @@ -112,5 +114,114 @@ The build can be customized by adding options to the `Spack spec `_ ``conquest``. The CONQUEST package includes variants for OpenMP support and different matrix multiplication kernels; more details can be found in the `Spack CONQUEST package `_. +Installing on Ubuntu +----------- + +CONQUEST can be compiled on Ubuntu after installing the required packages. The below instructions are given for Ubuntu 22.04 LTS and Ubuntu 24.04 LTS. +The source files will be downloaded into the ``${USER}/local/src`` directory. The ${USER} variable will be automatically replaced by the current username. +If compilation is successful, the executable file can be found in ``${USER}/local/src/conquest_master/bin``. + +Install needed packages +~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + sudo apt update + sudo apt upgrade + + sudo apt install -y build-essential libtool # GCC and other tools for software development + sudo apt install -y openmpi-bin libopenmpi-dev # MPI + sudo apt install -y libfftw3-dev # FFT + sudo apt install -y libblas-dev liblapack-dev libscalapack-openmpi-dev # Linear algebra + +Install libxc +~~~~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + cd $HOME + mkdir -p ${HOME}/local/src + cd ${HOME}/local/src + + wget https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.bz2 -O libxc.tar.bz2 + tar -xf libxc.tar.bz2 + cd libxc-6.2.2 && autoreconf -i && ./configure --prefix=$HOME/local + make + make check && make install + +Download CONQUEST +~~~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + cd ${HOME}/local/src + git clone https://github.com/OrderN/CONQUEST-release.git conquest_master + cd conquest_master/src + +Prepare makefile +~~~~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + # Prepare system.make file for Ubuntu. + cat > system/system.make << EOF + + # Set compilers + FC=mpif90 + + # OpenMP flags + # Set this to "OMPFLAGS= " if compiling without openmp + # Set this to "OMPFLAGS= -fopenmp" if compiling with openmp + OMPFLAGS= + # Set this to "OMP_DUMMY = DUMMY" if compiling without openmp + # Set this to "OMP_DUMMY = " if compiling with openmp + OMP_DUMMY = DUMMY + + # Set BLAS and LAPACK libraries + # MacOS X + # BLAS= -lvecLibFort + # Intel MKL use the Intel tool + # Generic + BLAS= -llapack -lblas + # Full scalapack library call; remove -lscalapack if using dummy diag module. + # If using OpenMPI, use -lscalapack-openmpi instead. + # If using Cray-libsci, use -llibsci_cray_mpi instead. + SCALAPACK = -lscalapack-openmpi + + # LibXC compatibility + # Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) + # XC_LIBRARY = LibXC_v4 + XC_LIBRARY = LibXC_v5 + XC_LIB = -lxcf90 -lxc + XC_COMPFLAGS = -I\${HOME}/local/include -I/usr/local/include + + # Set FFT library + FFT_LIB=-lfftw3 + FFT_OBJ=fft_fftw3.o + + LIBS= \$(FFT_LIB) \$(XC_LIB) \$(SCALAPACK) \$(BLAS) + + # Compilation flags + # NB for gcc10 you need to add -fallow-argument-mismatch + COMPFLAGS= -O3 \$(OMPFLAGS) \$(XC_COMPFLAGS) -fallow-argument-mismatch + + # Linking flags + LINKFLAGS= -L\${HOME}/local/lib -L/usr/local/lib \$(OMPFLAGS) + + # Matrix multiplication kernel type + MULT_KERN = default + # Use dummy DiagModule or not + DIAG_DUMMY = + + EOF + +Compile CONQUEST +~~~~~~~~~~~~~~~ + +.. code-block:: bash + + + dos2unix ./makedeps # For Windows Subsystem for Linux (WSL), there may be some incompatibilities thus file conversion is recommended. + make # Or make -j`nproc` for parallel compilation using all available cores Go to :ref:`top ` diff --git a/docs/references.bib b/docs/references.bib index 9e84da2c0..31c99bee2 100644 --- a/docs/references.bib +++ b/docs/references.bib @@ -396,6 +396,18 @@ @article{Perdew1998 Year = {1998}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.57.14999}} +@article{Perdew1996hyb, + author = {Perdew, John P. and Ernzerhof, Matthias and Burke, Kieron}, + title = {Rationale for mixing exact exchange with density functional approximations}, + journal = {J. Chem. Phys.}, + volume = {105}, + number = {22}, + pages = {9982}, + year = {1996}, + doi = {10.1063/1.472933}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.472933}, +} + @article{Hammer1999, Author = {Hammer, B. and Hansen, L. B. and Nørskov, J. K.}, Doi = {10.1103/PhysRevB.59.7413}, diff --git a/pseudo-and-pao/GTH_LDA/Ag_q1/Ag.hgh b/pseudo-and-pao/GTH_LDA/Ag_q1/Ag.hgh new file mode 100644 index 000000000..75e92b8e1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q1/Ag.hgh @@ -0,0 +1,13 @@ +2 3 +Ag 1.00 0.650000 -2.376061 0.000000 0.000000 0.000000 +3 + 1.012705 0.897931 0.289824 0.007267 + -0.748323 -0.018764 + 0.029787 +2 + 1.235842 0.130081 0.117263 + -0.277495 +1 + 1.016159 -0.038842 +1 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input new file mode 100644 index 000000000..2fdfe0950 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.003 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ag_q11/Ag.hgh b/pseudo-and-pao/GTH_LDA/Ag_q11/Ag.hgh new file mode 100644 index 000000000..0a97b0a27 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q11/Ag.hgh @@ -0,0 +1,15 @@ +2 3 +Ag 11.00 0.570000 1.017053 0.000000 0.000000 0.000000 +3 + 0.498900 2.990284 -1.515264 0.538172 + 3.912395 -1.389553 + 2.205847 +2 + 0.630009 1.813968 -0.551231 + 1.304450 +2 + 0.387660 -3.420076 0.449755 + -1.019949 +2 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input new file mode 100644 index 000000000..13581c1fb --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0048 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh b/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh new file mode 100644 index 000000000..0fa43c7a7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh @@ -0,0 +1,16 @@ +2 3 +Ag 19.00 0.400000 26.102135 -5.217344 0.000000 0.000000 +2 + 0.308145 1.556928 3.688114 + -4.761335 +2 + 0.421004 0.245508 -0.890601 + 1.053773 +2 + 0.447222 1.870119 -3.093688 + 3.507912 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input new file mode 100644 index 000000000..5b8b046d5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Al_q3/Al.hgh b/pseudo-and-pao/GTH_LDA/Al_q3/Al.hgh new file mode 100644 index 000000000..4a2d98036 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Al_q3/Al.hgh @@ -0,0 +1,10 @@ +1 3 +Al 3.00 0.450000 -8.491351 0.000000 0.000000 0.000000 +2 + 0.460104 5.088340 -1.037843 + 2.679700 +1 + 0.536744 2.193438 +2 +3 0 2.0 0 +3 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input new file mode 100644 index 000000000..0a24eb318 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Al +%endblock + +%block Al +Atom.PseudopotentialFile Al.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ar_q8/Ar.hgh b/pseudo-and-pao/GTH_LDA/Ar_q8/Ar.hgh new file mode 100644 index 000000000..e8362e331 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ar_q8/Ar.hgh @@ -0,0 +1,10 @@ +1 3 +Ar 8.00 0.400000 -7.100000 0.000000 0.000000 0.000000 +2 + 0.317381 10.249487 -2.169845 + 5.602516 +1 + 0.351619 4.978801 +2 +3 0 2.0 0 +3 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input new file mode 100644 index 000000000..88b19ed48 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ar +%endblock + +%block Ar +Atom.PseudopotentialFile Ar.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/As_q5/As.hgh b/pseudo-and-pao/GTH_LDA/As_q5/As.hgh new file mode 100644 index 000000000..409ee3fcc --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/As_q5/As.hgh @@ -0,0 +1,14 @@ +2 3 +As 5.00 0.520000 0.000000 0.000000 0.000000 0.000000 +3 + 0.456400 4.560761 -0.655459 -0.335174 + 1.692389 0.865415 + -1.373804 +2 + 0.550562 1.812247 0.273292 + -0.646727 +1 + 0.685283 0.312373 +2 +4 0 2.0 0 +4 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input new file mode 100644 index 000000000..e481631ab --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 As +%endblock + +%block As +Atom.PseudopotentialFile As.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.007 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q1/Au.hgh b/pseudo-and-pao/GTH_LDA/Au_q1/Au.hgh new file mode 100644 index 000000000..75c38d03f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q1/Au.hgh @@ -0,0 +1,12 @@ +1 3 +Au 1.00 0.650000 -1.963712 -1.698123 0.000000 0.000000 +3 + 0.919308 1.539599 0.181557 -0.193238 + -0.468779 0.498938 + -0.792039 +3 + 1.140351 0.471229 0.210248 -0.062360 + -0.497538 0.147570 + -0.209758 +1 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input new file mode 100644 index 000000000..db39aebe1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0018 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q11/Au.hgh b/pseudo-and-pao/GTH_LDA/Au_q11/Au.hgh new file mode 100644 index 000000000..bb6597a3f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q11/Au.hgh @@ -0,0 +1,14 @@ +2 3 +Au 11.00 0.590000 11.604428 0.000000 0.000000 0.000000 +2 + 0.521180 2.538614 -1.046137 + 2.701113 +2 + 0.630613 0.394853 -0.869592 + 2.057831 +2 + 0.440706 -4.719070 0.727771 + -1.650429 +2 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input new file mode 100644 index 000000000..4d6064d83 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh b/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh new file mode 100644 index 000000000..df75c7cb6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh @@ -0,0 +1,17 @@ +2 3 +Au 19.00 0.490000 9.073226 -0.340134 0.000000 0.000000 +3 + 0.288038 -5.901820 26.425374 -15.508378 + -59.339390 40.042459 + -31.782717 +2 + 0.355867 -7.088587 8.197964 + -9.699962 +2 + 0.333862 -8.825723 9.565353 + -10.846091 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input new file mode 100644 index 000000000..51dc1a244 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/B_q3/B.hgh b/pseudo-and-pao/GTH_LDA/B_q3/B.hgh new file mode 100644 index 000000000..fb9965d33 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/B_q3/B.hgh @@ -0,0 +1,9 @@ +1 3 +B 3.00 0.433930 -5.578642 0.804251 0.000000 0.000000 +1 + 0.373843 6.233928 +0 + 0.360393 +2 +2 0 2.0 0 +2 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input new file mode 100644 index 000000000..bd5b533fa --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 B +%endblock + +%block B +Atom.PseudopotentialFile B.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh b/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh new file mode 100644 index 000000000..e24d8f4ef --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh @@ -0,0 +1,16 @@ +3 3 +Ba 10.00 0.540000 24.478653 -2.500850 0.000000 0.000000 +2 + 0.514776 1.046729 0.378475 + -0.977217 +2 + 0.375190 -0.202439 -0.287492 + 0.680331 +1 + 0.665403 0.378418 +1 + 0.304920 -18.795208 +3 +5 0 2.0 1 +5 1 6.0 1 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input new file mode 100644 index 000000000..a8635f5ff --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input @@ -0,0 +1,32 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ba +%endblock + +%block Ba +Atom.PseudopotentialFile Ba.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock BaBlock +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block BaBlock +# n, l, number of zetas +5 0 1 +5 1 1 +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +6.8 +8.5 +11.6 6.2 +11.6 +11.6 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh b/pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh new file mode 100644 index 000000000..34db0de04 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh @@ -0,0 +1,13 @@ +2 3 +Ba 2.00 1.200000 0.000000 0.000000 0.000000 0.000000 +3 + 1.016187 0.922593 -0.295700 -0.081357 + 0.763495 0.210063 + -0.333465 +2 + 1.249880 0.447168 -0.063843 + 0.151081 +1 + 0.937158 -0.718934 +1 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input new file mode 100644 index 000000000..31b4130e3 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input @@ -0,0 +1,31 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.1 +General.SCFMixing 0.05 + +%block SpeciesLabels +1 Ba +%endblock + +%block Ba +Atom.PseudopotentialFile Ba.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 3 +Atom.BasisBlock BaBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block BaBlock +# n, l, number of zetas +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +12.0 7.6 +12.0 +12.0 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Be_q2/Be.hgh b/pseudo-and-pao/GTH_LDA/Be_q2/Be.hgh new file mode 100644 index 000000000..53d91fcff --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Be_q2/Be.hgh @@ -0,0 +1,8 @@ +1 3 +Be 2.00 0.739009 -2.592951 0.354839 0.000000 0.000000 +1 + 0.528797 3.061666 +1 + 0.658153 0.092462 +1 +2 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input new file mode 100644 index 000000000..2e9b10229 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Be +%endblock + +%block Be +Atom.PseudopotentialFile Be.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh b/pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh new file mode 100644 index 000000000..b79f44285 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh @@ -0,0 +1,9 @@ +1 3 +Be 4.00 0.325000 -24.015041 17.204014 -3.326390 0.165419 +0 +0.0 0.0 +0 +0.0 0.0 +2 +1 0 2.0 1 +2 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input new file mode 100644 index 000000000..e27362c2a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Be +%endblock + +%block Be +Atom.PseudopotentialFile Be.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Bi_q5/Bi.hgh b/pseudo-and-pao/GTH_LDA/Bi_q5/Bi.hgh new file mode 100644 index 000000000..79231ca87 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Bi_q5/Bi.hgh @@ -0,0 +1,14 @@ +2 3 +Bi 5.00 0.605000 6.679437 0.000000 0.000000 0.000000 +3 + 0.678858 1.377634 0.198954 -0.114919 + -0.513697 0.296720 + -0.471028 +2 + 0.798673 0.655578 0.170270 + -0.402932 +1 + 0.934683 0.378476 +2 +6 0 2.0 0 +6 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input new file mode 100644 index 000000000..d9c1a03b9 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Bi +%endblock + +%block Bi +Atom.PseudopotentialFile Bi.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0020 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Br_q7/Br.hgh b/pseudo-and-pao/GTH_LDA/Br_q7/Br.hgh new file mode 100644 index 000000000..c7b098b55 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Br_q7/Br.hgh @@ -0,0 +1,14 @@ +2 3 +Br 7.00 0.500000 0.000000 0.000000 0.000000 0.000000 +3 + 0.428207 5.398837 -0.704996 -0.323017 + 1.820292 0.834025 + -1.323974 +2 + 0.455323 3.108823 0.267154 + -0.632202 +1 + 0.557847 0.555903 +2 +4 0 2.0 0 +4 1 5.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input new file mode 100644 index 000000000..dce2dac94 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Br +%endblock + +%block Br +Atom.PseudopotentialFile Br.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.010 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/C_q4/C.hgh b/pseudo-and-pao/GTH_LDA/C_q4/C.hgh new file mode 100644 index 000000000..aa251c356 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/C_q4/C.hgh @@ -0,0 +1,9 @@ +1 3 +C 4.00 0.348830 -8.513771 1.228432 0.000000 0.000000 +1 + 0.304553 9.522842 +0 + 0.232677 +2 +2 0 2.0 0 +2 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input new file mode 100644 index 000000000..802796558 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 C +%endblock + +%block C +Atom.PseudopotentialFile C.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh b/pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh new file mode 100644 index 000000000..54b651ff1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh @@ -0,0 +1,14 @@ +2 3 +Ca 10.00 0.390000 -4.928146 -1.232854 0.000000 0.000000 +2 + 0.281909 12.352340 -2.965720 + 7.657455 +2 + 0.310345 5.722423 -0.390289 + 0.923591 +1 + 0.904330 0.016806 +3 +3 0 2.0 1 +3 1 6.0 1 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input new file mode 100644 index 000000000..d27f08b93 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ca +%endblock + +%block Ca +Atom.PseudopotentialFile Ca.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.0100 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ca_q2/Ca.hgh b/pseudo-and-pao/GTH_LDA/Ca_q2/Ca.hgh new file mode 100644 index 000000000..078ddcb0a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ca_q2/Ca.hgh @@ -0,0 +1,13 @@ +2 3 +Ca 2.00 0.800000 0.000000 0.000000 0.000000 0.000000 +3 + 0.669737 1.645014 -0.590045 0.072216 + 1.523491 -0.186460 + 0.295996 +2 + 0.946474 0.585479 -0.053384 + 0.126329 +1 + 0.526550 -3.032321 +1 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input new file mode 100644 index 000000000..4628a97a2 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ca +%endblock + +%block Ca +Atom.PseudopotentialFile Ca.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cd_q12/Cd.hgh b/pseudo-and-pao/GTH_LDA/Cd_q12/Cd.hgh new file mode 100644 index 000000000..8930c49b0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cd_q12/Cd.hgh @@ -0,0 +1,15 @@ +2 3 +Cd 12.00 0.550000 2.382713 0.000000 0.000000 0.000000 +3 + 0.491505 3.207932 -1.603788 0.386514 + 4.140963 -0.997974 + 1.584234 +2 + 0.598565 1.940150 -0.640581 + 1.515892 +2 + 0.377874 -4.190072 0.339607 + -0.770156 +2 +4 2 10.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input new file mode 100644 index 000000000..fc675dbe0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cd +%endblock + +%block Cd +Atom.PseudopotentialFile Cd.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.003 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cd_q2/Cd.hgh b/pseudo-and-pao/GTH_LDA/Cd_q2/Cd.hgh new file mode 100644 index 000000000..02d308661 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cd_q2/Cd.hgh @@ -0,0 +1,13 @@ +2 3 +Cd 2.00 0.625000 -1.796838 0.000000 0.000000 0.000000 +3 + 0.828465 1.485292 0.164506 -0.099538 + -0.424753 0.257007 + -0.407986 +2 + 0.972873 0.469208 0.189361 + -0.448111 +1 + 1.240949 0.065412 +1 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input new file mode 100644 index 000000000..e2c3fa037 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Cd +%endblock + +%block Cd +Atom.PseudopotentialFile Cd.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.002 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cl_q7/Cl.hgh b/pseudo-and-pao/GTH_LDA/Cl_q7/Cl.hgh new file mode 100644 index 000000000..56e10e2d0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cl_q7/Cl.hgh @@ -0,0 +1,10 @@ +1 3 +Cl 7.00 0.410000 -6.864754 0.000000 0.000000 0.000000 +2 + 0.338208 9.062240 -1.961930 + 5.065682 +1 + 0.376137 4.465876 +2 +3 0 2.0 0 +3 1 5.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input new file mode 100644 index 000000000..bf41a5a07 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cl +%endblock + +%block Cl +Atom.PseudopotentialFile Cl.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh b/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh new file mode 100644 index 000000000..00205045c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh @@ -0,0 +1,15 @@ +2 3 +Co 17.00 0.355000 3.418391 0.482078 0.000000 0.000000 +2 + 0.259140 11.195226 3.038675 + -7.845825 +2 + 0.251425 -0.551464 1.960436 + -4.639237 +1 + 0.221665 -12.075354 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 7.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input new file mode 100644 index 000000000..322899544 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 + +%block SpeciesLabels +1 Co +%endblock + +%block Co +Atom.PseudopotentialFile Co.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_large_radius_semicore_hgh 0.0001 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Co_q9/Co.hgh b/pseudo-and-pao/GTH_LDA/Co_q9/Co.hgh new file mode 100644 index 000000000..87a86b6f4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q9/Co.hgh @@ -0,0 +1,14 @@ +2 3 +Co 9.00 0.580000 0.000000 0.000000 0.000000 0.000000 +3 + 0.440457 3.334978 -1.112766 0.754134 + 2.873150 -1.947165 + 3.091028 +2 + 0.610048 1.634005 -0.150473 + 0.356083 +1 + 0.291661 -10.358800 +2 +3 2 7.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input new file mode 100644 index 000000000..8d9cf9b5b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Co +%endblock + +%block Co +Atom.PseudopotentialFile Co.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input new file mode 100644 index 000000000..fb5589660 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cr +%endblock + +%block Cr +Atom.PseudopotentialFile Cr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_large_radius_semicore_hgh 0.0001 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh b/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh new file mode 100644 index 000000000..4c2cee889 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh @@ -0,0 +1,15 @@ +2 3 +Cr 14.00 0.370000 5.113362 -0.646819 0.000000 0.000000 +2 + 0.306011 8.617835 1.602522 + -4.137695 +2 + 0.241090 3.161588 2.126791 + -5.032906 +1 + 0.219577 -11.157868 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 5.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input new file mode 100644 index 000000000..ae757ace1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cr +%endblock + +%block Cr +Atom.PseudopotentialFile Cr.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0055 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cr_q6/Cr.hgh b/pseudo-and-pao/GTH_LDA/Cr_q6/Cr.hgh new file mode 100644 index 000000000..0afbd5280 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q6/Cr.hgh @@ -0,0 +1,14 @@ +2 3 +Cr 6.00 0.660000 0.000000 0.000000 0.000000 0.000000 +3 + 0.498578 2.400756 -0.802613 0.720258 + 2.072337 -1.859698 + 2.952179 +2 + 0.719768 1.145557 -0.117576 + 0.278236 +1 + 0.354341 -6.615878 +2 +3 2 5.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input new file mode 100644 index 000000000..6704c6469 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.05 +General.SCFMixing 0.5 +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Cs +%endblock + +%block Cs +Atom.PseudopotentialFile Cs.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.01 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cs_q1/Cs.hgh b/pseudo-and-pao/GTH_LDA/Cs_q1/Cs.hgh new file mode 100644 index 000000000..770090da6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q1/Cs.hgh @@ -0,0 +1,13 @@ +2 3 +Cs 1.00 1.200000 0.000000 0.000000 0.000000 0.000000 +3 + 1.224737 0.611527 -0.092886 -0.071735 + 0.239830 0.185218 + -0.294024 +2 + 1.280478 0.244893 -0.096043 + 0.227279 +1 + 1.107522 -0.542163 +1 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input new file mode 100644 index 000000000..52eca154f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Cs +%endblock + +%block Cs +Atom.PseudopotentialFile Cs.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.010 +Atom.dE_large_radius_semicore_hgh 0.0001 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh new file mode 100644 index 000000000..59639e575 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh @@ -0,0 +1,16 @@ +3 3 +Cs 9.00 0.540000 35.234438 -3.318070 0.000000 0.000000 +2 + 0.456821 -0.282378 1.077059 + -2.780956 +2 + 0.362467 -2.696733 0.968099 + -2.290940 +1 + 0.761462 0.183754 +1 + 0.333507 -17.948259 +3 +5 0 2.0 1 +5 1 6.0 1 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input new file mode 100644 index 000000000..80ec1bd8c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.002 +Atom.dE_large_radius 0.0005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cu_q1/Cu.hgh b/pseudo-and-pao/GTH_LDA/Cu_q1/Cu.hgh new file mode 100644 index 000000000..cd7fad497 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q1/Cu.hgh @@ -0,0 +1,13 @@ +2 3 +Cu 1.00 0.580000 0.000000 0.000000 0.000000 0.000000 +3 + 0.843283 0.975787 0.318386 -0.032507 + -0.822070 0.083931 + -0.133237 +2 + 1.089543 0.024580 0.105222 + -0.249001 +1 + 1.291602 -0.065292 +1 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input new file mode 100644 index 000000000..b2035b1d6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cu_q11/Cu.hgh b/pseudo-and-pao/GTH_LDA/Cu_q11/Cu.hgh new file mode 100644 index 000000000..2e4ba1441 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q11/Cu.hgh @@ -0,0 +1,14 @@ +2 3 +Cu 11.00 0.530000 0.000000 0.000000 0.000000 0.000000 +3 + 0.423734 3.888050 -1.269015 0.558725 + 3.276584 -1.442622 + 2.290091 +2 + 0.572177 1.751272 -0.158442 + 0.374943 +1 + 0.266143 -12.676957 +2 +3 2 10.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input new file mode 100644 index 000000000..1bf7a499a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SCFMixing 0.2 + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh b/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh new file mode 100644 index 000000000..b2c55fe82 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh @@ -0,0 +1,15 @@ +2 3 +Cu 19.00 0.345000 0.381589 1.386801 0.000000 0.000000 +2 + 0.251319 0.034004 11.198623 + -14.457360 +2 + 0.220381 -14.271601 16.044035 + -18.983558 +1 + 0.217739 -12.508310 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 10.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat b/pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat new file mode 100644 index 000000000..8e52c8f80 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat @@ -0,0 +1,1238 @@ + 1.7241379310344828E-005 9.2615044250530160E-002 + 1.7448275862068966E-005 9.2615045762617962E-002 + 1.7657655172413792E-005 9.2615047310929705E-002 + 1.7869547034482760E-005 9.2615048896343227E-002 + 1.8083981598896553E-005 9.2615050519757630E-002 + 1.8300989378083313E-005 9.2615052182093691E-002 + 1.8520601250620311E-005 9.2615053884294418E-002 + 1.8742848465627754E-005 9.2615055627325499E-002 + 1.8967762647215291E-005 9.2615057412175655E-002 + 1.9195375798981874E-005 9.2615059239857925E-002 + 1.9425720308569655E-005 9.2615061111409602E-002 + 1.9658828952272490E-005 9.2615063027892811E-002 + 1.9894734899699759E-005 9.2615064990395499E-002 + 2.0133471718496162E-005 9.2615067000031762E-002 + 2.0375073379118114E-005 9.2615069057942548E-002 + 2.0619574259667532E-005 9.2615071165296117E-002 + 2.0867009150783540E-005 9.2615073323289110E-002 + 2.1117413260592947E-005 9.2615075533147101E-002 + 2.1370822219720061E-005 9.2615077796125142E-002 + 2.1627272086356702E-005 9.2615080113508538E-002 + 2.1886799351392983E-005 9.2615082486613445E-002 + 2.2149440943609697E-005 9.2615084916788132E-002 + 2.2415234234933016E-005 9.2615087405413021E-002 + 2.2684217045752209E-005 9.2615089953902052E-002 + 2.2956427650301237E-005 9.2615092563703233E-002 + 2.3231904782104854E-005 9.2615095236299572E-002 + 2.3510687639490108E-005 9.2615097973209853E-002 + 2.3792815891163992E-005 9.2615100775989237E-002 + 2.4078329681857960E-005 9.2615103646230545E-002 + 2.4367269638040258E-005 9.2615106585565071E-002 + 2.4659676873696739E-005 9.2615109595663506E-002 + 2.4955592996181101E-005 9.2615112678236661E-002 + 2.5255060112135275E-005 9.2615115835036940E-002 + 2.5558120833480898E-005 9.2615119067858589E-002 + 2.5864818283482669E-005 9.2615122378539652E-002 + 2.6175196102884459E-005 9.2615125768962220E-002 + 2.6489298456119072E-005 9.2615129241053626E-002 + 2.6807170037592502E-005 9.2615132796787999E-002 + 2.7128856078043613E-005 9.2615136438187196E-002 + 2.7454402350980138E-005 9.2615140167321530E-002 + 2.7783855179191901E-005 9.2615143986311418E-002 + 2.8117261441342203E-005 9.2615147897328540E-002 + 2.8454668578638309E-005 9.2615151902596851E-002 + 2.8796124601581972E-005 9.2615156004394211E-002 + 2.9141678096800950E-005 9.2615160205053088E-002 + 2.9491378233962569E-005 9.2615164506962555E-002 + 2.9845274772770115E-005 9.2615168912569310E-002 + 3.0203418070043359E-005 9.2615173424378847E-002 + 3.0565859086883882E-005 9.2615178044957516E-002 + 3.0932649395926486E-005 9.2615182776933480E-002 + 3.1303841188677608E-005 9.2615187622997988E-002 + 3.1679487282941732E-005 9.2615192585907558E-002 + 3.2059641130337031E-005 9.2615197668485097E-002 + 3.2444356823901077E-005 9.2615202873621919E-002 + 3.2833689105787897E-005 9.2615208204278626E-002 + 3.3227693375057347E-005 9.2615213663487864E-002 + 3.3626425695558041E-005 9.2615219254355077E-002 + 3.4029942803904732E-005 9.2615224980060792E-002 + 3.4438302117551596E-005 9.2615230843862306E-002 + 3.4851561742962214E-005 9.2615236849095561E-002 + 3.5269780483877753E-005 9.2615242999176936E-002 + 3.5693017849684288E-005 9.2615249297605298E-002 + 3.6121334063880510E-005 9.2615255747963990E-002 + 3.6554790072647079E-005 9.2615262353922770E-002 + 3.6993447553518839E-005 9.2615269119240340E-002 + 3.7437368924161058E-005 9.2615276047765899E-002 + 3.7886617351250994E-005 9.2615283143441279E-002 + 3.8341256759466008E-005 9.2615290410303738E-002 + 3.8801351840579603E-005 9.2615297852488135E-002 + 3.9266968062666561E-005 9.2615305474228915E-002 + 3.9738171679418550E-005 9.2615313279862874E-002 + 4.0215029739571578E-005 9.2615321273831361E-002 + 4.0697610096446433E-005 9.2615329460683016E-002 + 4.1185981417603794E-005 9.2615337845076320E-002 + 4.1680213194615046E-005 9.2615346431781959E-002 + 4.2180375752950421E-005 9.2615355225686188E-002 + 4.2686540261985828E-005 9.2615364231792924E-002 + 4.3198778745129656E-005 9.2615373455226913E-002 + 4.3717164090071211E-005 9.2615382901236831E-002 + 4.4241770059152070E-005 9.2615392575198033E-002 + 4.4772671299861894E-005 9.2615402482615405E-002 + 4.5309943355460238E-005 9.2615412629126800E-002 + 4.5853662675725765E-005 9.2615423020506196E-002 + 4.6403906627834469E-005 9.2615433662667168E-002 + 4.6960753507368477E-005 9.2615444561665553E-002 + 4.7524282549456902E-005 9.2615455723703957E-002 + 4.8094573940050390E-005 9.2615467155134357E-002 + 4.8671708827330987E-005 9.2615478862462283E-002 + 4.9255769333258966E-005 9.2615490852350005E-002 + 4.9846838565258082E-005 9.2615503131621216E-002 + 5.0445000628041180E-005 9.2615515707263729E-002 + 5.1050340635577661E-005 9.2615528586434487E-002 + 5.1662944723204601E-005 9.2615541776462848E-002 + 5.2282900059883055E-005 9.2615555284855530E-002 + 5.2910294860601654E-005 9.2615569119300301E-002 + 5.3545218398928875E-005 9.2615583287670319E-002 + 5.4187761019716023E-005 9.2615597798028831E-002 + 5.4838014151952612E-005 9.2615612658634189E-002 + 5.5496070321776043E-005 9.2615627877943696E-002 + 5.6162023165637366E-005 9.2615643464618813E-002 + 5.6835967443625014E-005 9.2615659427530569E-002 + 5.7517999052948502E-005 9.2615675775763906E-002 + 5.8208215041583887E-005 9.2615692518622866E-002 + 5.8906713622082903E-005 9.2615709665636495E-002 + 5.9613594185547891E-005 9.2615727226563652E-002 + 6.0328957315774473E-005 9.2615745211398842E-002 + 6.1052904803563762E-005 9.2615763630378017E-002 + 6.1785539661206529E-005 9.2615782493984139E-002 + 6.2526966137141010E-005 9.2615801812953161E-002 + 6.3277289730786709E-005 9.2615821598280509E-002 + 6.4036617207556136E-005 9.2615841861226803E-002 + 6.4805056614046811E-005 9.2615862613324648E-002 + 6.5582717293415375E-005 9.2615883866384877E-002 + 6.6369709900936363E-005 9.2615905632503701E-002 + 6.7166146419747597E-005 9.2615927924069211E-002 + 6.7972140176784574E-005 9.2615950753768883E-002 + 6.8787805858905990E-005 9.2615974134596379E-002 + 6.9613259529212857E-005 9.2615998079858861E-002 + 7.0448618643563407E-005 9.2616022603184994E-002 + 7.1294002067286174E-005 9.2616047718532504E-002 + 7.2149530092093609E-005 9.2616073440195873E-002 + 7.3015324453198728E-005 9.2616099782814945E-002 + 7.3891508346637125E-005 9.2616126761382811E-002 + 7.4778206446796786E-005 9.2616154391254604E-002 + 7.5675544924158337E-005 9.2616182688156370E-002 + 7.6583651463248237E-005 9.2616211668193588E-002 + 7.7502655280807213E-005 9.2616241347860589E-002 + 7.8432687144176896E-005 9.2616271744050169E-002 + 7.9373879389907018E-005 9.2616302874062806E-002 + 8.0326365942585916E-005 9.2616334755616772E-002 + 8.1290282333896933E-005 9.2616367406857955E-002 + 8.2265765721903703E-005 9.2616400846370558E-002 + 8.3252954910566549E-005 9.2616435093187288E-002 + 8.4251990369493341E-005 9.2616470166800510E-002 + 8.5263014253927276E-005 9.2616506087173270E-002 + 8.6286170424974392E-005 9.2616542874750366E-002 + 8.7321604470074092E-005 9.2616580550470312E-002 + 8.8369463723714979E-005 9.2616619135777137E-002 + 8.9429897288399561E-005 9.2616658652632647E-002 + 9.0503056055860377E-005 9.2616699123528892E-002 + 9.1589092728530685E-005 9.2616740571500850E-002 + 9.2688161841273053E-005 9.2616783020139773E-002 + 9.3800419783368334E-005 9.2616826493606461E-002 + 9.4926024820768751E-005 9.2616871016644967E-002 + 9.6065137118617983E-005 9.2616916614596909E-002 + 9.7217918764041410E-005 9.2616963313415776E-002 + 9.8384533789209894E-005 9.2617011139681571E-002 + 9.9565148194680417E-005 9.2617060120615963E-002 + 1.0075992997301658E-004 9.2617110284098011E-002 + 1.0196904913269279E-004 9.2617161658679920E-002 + 1.0319267772228508E-004 9.2617214273602963E-002 + 1.0443098985495251E-004 9.2617268158814617E-002 + 1.0568416173321195E-004 9.2617323344985514E-002 + 1.0695237167401047E-004 9.2617379863526819E-002 + 1.0823580013409862E-004 9.2617437746607814E-002 + 1.0953462973570781E-004 9.2617497027174464E-002 + 1.1084904529253629E-004 9.2617557738968445E-002 + 1.1217923383604674E-004 9.2617619916545962E-002 + 1.1352538464207930E-004 9.2617683595297678E-002 + 1.1488768925778426E-004 9.2617748811468559E-002 + 1.1626634152887765E-004 9.2617815602178716E-002 + 1.1766153762722420E-004 9.2617884005444420E-002 + 1.1907347607875090E-004 9.2617954060200097E-002 + 1.2050235779169589E-004 9.2618025806319726E-002 + 1.2194838608519625E-004 9.2618099284640459E-002 + 1.2341176671821862E-004 9.2618174536985093E-002 + 1.2489270791883722E-004 9.2618251606186419E-002 + 1.2639142041386329E-004 9.2618330536111390E-002 + 1.2790811745882962E-004 9.2618411371685805E-002 + 1.2944301486833557E-004 9.2618494158920539E-002 + 1.3099633104675560E-004 9.2618578944937122E-002 + 1.3256828701931669E-004 9.2618665777994755E-002 + 1.3415910646354849E-004 9.2618754707517972E-002 + 1.3576901574111110E-004 9.2618845784124521E-002 + 1.3739824393000437E-004 9.2618939059654390E-002 + 1.3904702285716446E-004 9.2619034587199028E-002 + 1.4071558713145044E-004 9.2619132421131928E-002 + 1.4240417417702784E-004 9.2619232617139405E-002 + 1.4411302426715219E-004 9.2619335232252145E-002 + 1.4584238055835805E-004 9.2619440324877761E-002 + 1.4759248912505835E-004 9.2619547954834111E-002 + 1.4936359899455899E-004 9.2619658183383358E-002 + 1.5115596218249371E-004 9.2619771073266757E-002 + 1.5296983372868364E-004 9.2619886688740313E-002 + 1.5480547173342784E-004 9.2620005095611732E-002 + 1.5666313739422900E-004 9.2620126361277144E-002 + 1.5854309504295975E-004 9.2620250554760225E-002 + 1.6044561218347527E-004 9.2620377746751137E-002 + 1.6237095952967694E-004 9.2620508009646899E-002 + 1.6431941104403305E-004 9.2620641417592353E-002 + 1.6629124397656147E-004 9.2620778046522592E-002 + 1.6828673890428023E-004 9.2620917974206046E-002 + 1.7030617977113161E-004 9.2621061280289047E-002 + 1.7234985392838522E-004 9.2621208046340539E-002 + 1.7441805217552575E-004 9.2621358355899394E-002 + 1.7651106880163208E-004 9.2621512294520758E-002 + 1.7862920162725168E-004 9.2621669949826152E-002 + 1.8077275204677869E-004 9.2621831411552363E-002 + 1.8294202507134006E-004 9.2621996771602905E-002 + 1.8513732937219617E-004 9.2622166124100222E-002 + 1.8735897732466254E-004 9.2622339565439277E-002 + 1.8960728505255844E-004 9.2622517194342460E-002 + 1.9188257247318915E-004 9.2622699111915674E-002 + 1.9418516334286740E-004 9.2622885421706103E-002 + 1.9651538530298185E-004 9.2623076229761098E-002 + 1.9887356992661764E-004 9.2623271644688421E-002 + 2.0126005276573705E-004 9.2623471777718083E-002 + 2.0367517339892586E-004 9.2623676742765393E-002 + 2.0611927547971296E-004 9.2623886656496540E-002 + 2.0859270678546954E-004 9.2624101638394310E-002 + 2.1109581926689519E-004 9.2624321810826471E-002 + 2.1362896909809796E-004 9.2624547299115401E-002 + 2.1619251672727515E-004 9.2624778231609042E-002 + 2.1878682692800245E-004 9.2625014739754707E-002 + 2.2141226885113839E-004 9.2625256958172933E-002 + 2.2406921607735208E-004 9.2625505024735086E-002 + 2.2675804667028032E-004 9.2625759080641329E-002 + 2.2947914323032370E-004 9.2626019270500778E-002 + 2.3223289294908761E-004 9.2626285742414355E-002 + 2.3501968766447668E-004 9.2626558648058716E-002 + 2.3783992391645032E-004 9.2626838142772797E-002 + 2.4069400300344776E-004 9.2627124385646104E-002 + 2.4358233103948914E-004 9.2627417539609430E-002 + 2.4650531901196300E-004 9.2627717771527396E-002 + 2.4946338284010663E-004 9.2628025252293592E-002 + 2.5245694343418789E-004 9.2628340156927849E-002 + 2.5548642675539814E-004 9.2628662664675690E-002 + 2.5855226387646284E-004 9.2628992959110854E-002 + 2.6165489104298045E-004 9.2629331228238992E-002 + 2.6479474973549623E-004 9.2629677664605545E-002 + 2.6797228673232219E-004 9.2630032465404660E-002 + 2.7118795417311009E-004 9.2630395832591986E-002 + 2.7444220962318742E-004 9.2630767972999253E-002 + 2.7773551613866570E-004 9.2631149098452339E-002 + 2.8106834233232957E-004 9.2631539425891501E-002 + 2.8444116244031751E-004 9.2631939177495098E-002 + 2.8785445638960139E-004 9.2632348580805920E-002 + 2.9130870986627660E-004 9.2632767868861446E-002 + 2.9480441438467199E-004 9.2633197280324903E-002 + 2.9834206735728809E-004 9.2633637059623131E-002 + 3.0192217216557540E-004 9.2634087457084069E-002 + 3.0554523823156236E-004 9.2634548729079849E-002 + 3.0921178109034111E-004 9.2635021138173304E-002 + 3.1292232246342525E-004 9.2635504953266404E-002 + 3.1667739033298638E-004 9.2636000449754188E-002 + 3.2047751901698223E-004 9.2636507909681254E-002 + 3.2432324924518602E-004 9.2637027621902096E-002 + 3.2821512823612812E-004 9.2637559882245896E-002 + 3.3215370977496169E-004 9.2638104993684897E-002 + 3.3613955429226123E-004 9.2638663266506827E-002 + 3.4017322894376844E-004 9.2639235018491251E-002 + 3.4425530769109365E-004 9.2639820575090848E-002 + 3.4838637138338683E-004 9.2640420269616705E-002 + 3.5256700783998731E-004 9.2641034443428000E-002 + 3.5679781193406724E-004 9.2641663446125982E-002 + 3.6107938567727602E-004 9.2642307635753721E-002 + 3.6541233830540335E-004 9.2642967378999408E-002 + 3.6979728636506821E-004 9.2643643051405072E-002 + 3.7423485380144912E-004 9.2644335037581071E-002 + 3.7872567204706655E-004 9.2645043731424126E-002 + 3.8327038011163120E-004 9.2645769536342321E-002 + 3.8786962467297079E-004 9.2646512865484296E-002 + 3.9252406016904645E-004 9.2647274141974809E-002 + 3.9723434889107505E-004 9.2648053799155541E-002 + 4.0200116107776802E-004 9.2648852280831570E-002 + 4.0682517501070123E-004 9.2649670041524274E-002 + 4.1170707711082947E-004 9.2650507546730210E-002 + 4.1664756203615950E-004 9.2651365273186029E-002 + 4.2164733278059348E-004 9.2652243709139909E-002 + 4.2670710077396054E-004 9.2653143354629749E-002 + 4.3182758598324817E-004 9.2654064721767432E-002 + 4.3700951701504712E-004 9.2655008335030931E-002 + 4.4225363121922775E-004 9.2655974731562493E-002 + 4.4756067479385833E-004 9.2656964461474783E-002 + 4.5293140289138465E-004 9.2657978088163853E-002 + 4.5836657972608130E-004 9.2659016188630455E-002 + 4.6386697868279437E-004 9.2660079353807712E-002 + 4.6943338242698787E-004 9.2661168188898566E-002 + 4.7506658301611180E-004 9.2662283313719729E-002 + 4.8076738201230493E-004 9.2663425363055107E-002 + 4.8653659059645269E-004 9.2664594987016582E-002 + 4.9237502968361014E-004 9.2665792851414755E-002 + 4.9828353003981344E-004 9.2667019638137851E-002 + 5.0426293240029131E-004 9.2668276045540288E-002 + 5.1031408758909482E-004 9.2669562788840157E-002 + 5.1643785664016399E-004 9.2670880600526542E-002 + 5.2263511091984571E-004 9.2672230230776531E-002 + 5.2890673225088395E-004 9.2673612447882456E-002 + 5.3525361303789461E-004 9.2675028038689655E-002 + 5.4167665639434941E-004 9.2676477809044158E-002 + 5.4817677627108164E-004 9.2677962584252024E-002 + 5.5475489758633465E-004 9.2679483209549260E-002 + 5.6141195635737062E-004 9.2681040550582766E-002 + 5.6814889983365896E-004 9.2682635493903792E-002 + 5.7496668663166287E-004 9.2684268947472684E-002 + 5.8186628687124291E-004 9.2685941841175970E-002 + 5.8884868231369794E-004 9.2687655127356119E-002 + 5.9591486650146228E-004 9.2689409781353718E-002 + 6.0306584489947987E-004 9.2691206802063039E-002 + 6.1030263503827344E-004 9.2693047212501184E-002 + 6.1762626665873277E-004 9.2694932060390617E-002 + 6.2503778185863767E-004 9.2696862418755674E-002 + 6.3253823524094129E-004 9.2698839386534268E-002 + 6.4012869406383267E-004 9.2700864089203486E-002 + 6.4781023839259860E-004 9.2702937679420602E-002 + 6.5558396125330986E-004 9.2705061337679667E-002 + 6.6345096878834935E-004 9.2707236272984300E-002 + 6.7141238041380964E-004 9.2709463723536056E-002 + 6.7946932897877546E-004 9.2711744957439918E-002 + 6.8762296092652068E-004 9.2714081273426660E-002 + 6.9587443645763910E-004 9.2716474001592761E-002 + 7.0422492969513071E-004 9.2718924504157890E-002 + 7.1267562885147205E-004 9.2721434176240958E-002 + 7.2122773639768975E-004 9.2724004446655336E-002 + 7.2988246923446211E-004 9.2726636778722518E-002 + 7.3864105886527567E-004 9.2729332671106085E-002 + 7.4750475157165915E-004 9.2732093658665291E-002 + 7.5647480859051912E-004 9.2734921313329638E-002 + 7.6555250629360542E-004 9.2737817244994650E-002 + 7.7473913636912832E-004 9.2740783102438981E-002 + 7.8403600600555803E-004 9.2743820574264127E-002 + 7.9344443807762466E-004 9.2746931389856471E-002 + 8.0296577133455622E-004 9.2750117320372819E-002 + 8.1260136059057100E-004 9.2753380179749406E-002 + 8.2235257691765790E-004 9.2756721825735716E-002 + 8.3222080784066952E-004 9.2760144160953809E-002 + 8.4220745753475757E-004 9.2763649133981635E-002 + 8.5231394702517480E-004 9.2767238740464067E-002 + 8.6254171438947692E-004 9.2770915024250292E-002 + 8.7289221496215073E-004 9.2774680078558699E-002 + 8.8336692154169659E-004 9.2778536047169957E-002 + 8.9396732460019705E-004 9.2782485125648545E-002 + 9.0469493249539898E-004 9.2786529562594727E-002 + 9.1555127168534394E-004 9.2790671660926027E-002 + 9.2653788694556816E-004 9.2794913779190052E-002 + 9.3765634158891507E-004 9.2799258332909279E-002 + 9.4890821768798172E-004 9.2803707795957494E-002 + 9.6029511630023800E-004 9.2808264701970705E-002 + 9.7181865769584044E-004 9.2812931645791880E-002 + 9.8348048158819089E-004 9.2817711284949395E-002 + 9.9528224736724897E-004 9.2822606341173397E-002 + 1.0072256343356565E-003 9.2827619601946812E-002 + 1.0193123419476840E-003 9.2832753922095834E-002 + 1.0315440900510557E-003 9.2838012225416849E-002 + 1.0439226191316690E-003 9.2843397506344336E-002 + 1.0564496905612487E-003 9.2848912831658706E-002 + 1.0691270868479841E-003 9.2854561342234895E-002 + 1.0819566118901597E-003 9.2860346254834511E-002 + 1.0949400912328411E-003 9.2866270863939754E-002 + 1.1080793723276358E-003 9.2872338543633109E-002 + 1.1213763247955671E-003 9.2878552749522295E-002 + 1.1348328406931144E-003 9.2884917020710930E-002 + 1.1484508347814313E-003 9.2891434981818372E-002 + 1.1622322447988091E-003 9.2898110345046858E-002 + 1.1761790317363944E-003 9.2904946912300362E-002 + 1.1902931801172308E-003 9.2911948577353271E-002 + 1.2045766982786382E-003 9.2919119328072522E-002 + 1.2190316186579814E-003 9.2926463248693622E-002 + 1.2336599980818778E-003 9.2933984522151444E-002 + 1.2484639180588601E-003 9.2941687432467446E-002 + 1.2634454850755667E-003 9.2949576367194961E-002 + 1.2786068308964730E-003 9.2957655819923532E-002 + 1.2939501128672304E-003 9.2965930392844148E-002 + 1.3094775142216378E-003 9.2974404799376881E-002 + 1.3251912443922971E-003 9.2983083866861757E-002 + 1.3410935393250052E-003 9.2991972539314890E-002 + 1.3571866617969048E-003 9.3001075880252249E-002 + 1.3734729017384683E-003 9.3010399075580216E-002 + 1.3899545765593295E-003 9.3019947436558378E-002 + 1.4066340314780410E-003 9.3029726402832302E-002 + 1.4235136398557781E-003 9.3039741545540844E-002 + 1.4405958035340471E-003 9.3049998570499254E-002 + 1.4578829531764564E-003 9.3060503321458182E-002 + 1.4753775486145732E-003 9.3071261783443188E-002 + 1.4930820791979489E-003 9.3082280086173835E-002 + 1.5109990641483237E-003 9.3093564507567311E-002 + 1.5291310529181030E-003 9.3105121477325789E-002 + 1.5474806255531212E-003 9.3116957580612045E-002 + 1.5660503930597580E-003 9.3129079561813516E-002 + 1.5848429977764760E-003 9.3141494328397079E-002 + 1.6038611137497931E-003 9.3154208954859874E-002 + 1.6231074471147900E-003 9.3167230686773295E-002 + 1.6425847364801682E-003 9.3180566944927185E-002 + 1.6622957533179298E-003 9.3194225329574248E-002 + 1.6822433023577458E-003 9.3208213624776493E-002 + 1.7024302219860381E-003 9.3222539802859217E-002 + 1.7228593846498714E-003 9.3237212028971464E-002 + 1.7435336972656693E-003 9.3252238665759074E-002 + 1.7644561016328566E-003 9.3267628278149495E-002 + 1.7856295748524518E-003 9.3283389638254971E-002 + 1.8070571297506806E-003 9.3299531730393626E-002 + 1.8287418153076897E-003 9.3316063756232442E-002 + 1.8506867170913813E-003 9.3332995140057065E-002 + 1.8728949576964789E-003 9.3350335534168050E-002 + 1.8953696971888360E-003 9.3368094824409761E-002 + 1.9181141335551013E-003 9.3386283135833276E-002 + 1.9411315031577635E-003 9.3404910838497113E-002 + 1.9644250811956558E-003 9.3423988553410081E-002 + 1.9879981821700047E-003 9.3443527158617326E-002 + 2.0118541603560440E-003 9.3463537795436938E-002 + 2.0359964102803180E-003 9.3484031874846191E-002 + 2.0604283672036811E-003 9.3505021084025627E-002 + 2.0851535076101243E-003 9.3526517393060629E-002 + 2.1101753497014468E-003 9.3548533061808561E-002 + 2.1354974538978634E-003 9.3571080646932134E-002 + 2.1611234233446389E-003 9.3594173009104359E-002 + 2.1870569044247735E-003 9.3617823320390176E-002 + 2.2133015872778700E-003 9.3642045071807484E-002 + 2.2398612063252057E-003 9.3666852081073615E-002 + 2.2667395408011073E-003 9.3692258500540720E-002 + 2.2939404152907223E-003 9.3718278825324200E-002 + 2.3214677002742099E-003 9.3744927901631761E-002 + 2.3493253126775017E-003 9.3772220935293985E-002 + 2.3775172164296307E-003 9.3800173500505485E-002 + 2.4060474230267852E-003 9.3828801548778137E-002 + 2.4349199921031078E-003 9.3858121418114795E-002 + 2.4641390320083445E-003 9.3888149842406912E-002 + 2.4937087003924457E-003 9.3918903961062492E-002 + 2.5236332047971540E-003 9.3950401328869573E-002 + 2.5539168032547217E-003 9.3982659926101872E-002 + 2.5845638048937773E-003 9.4015698168872300E-002 + 2.6155785705525014E-003 9.4049534919739511E-002 + 2.6469655133991329E-003 9.4084189498575541E-002 + 2.6787290995599214E-003 9.4119681693699692E-002 + 2.7108738487546420E-003 9.4156031773285659E-002 + 2.7434043349396967E-003 9.4193260497049625E-002 + 2.7763251869589744E-003 9.4231389128224124E-002 + 2.8096410892024812E-003 9.4270439445827359E-002 + 2.8433567822729101E-003 9.4310433757234260E-002 + 2.8774770636601867E-003 9.4351394911055722E-002 + 2.9120067884241077E-003 9.4393346310336204E-002 + 2.9469508698851984E-003 9.4436311926075003E-002 + 2.9823142803238195E-003 9.4480316311082016E-002 + 3.0181020516877070E-003 9.4525384614173105E-002 + 3.0543192763079581E-003 9.4571542594717561E-002 + 3.0909711076236527E-003 9.4618816637542777E-002 + 3.1280627609151382E-003 9.4667233768207751E-002 + 3.1655995140461189E-003 9.4716821668653695E-002 + 3.2035867082146740E-003 9.4767608693240274E-002 + 3.2420297487132490E-003 9.4819623885180324E-002 + 3.2809341056978065E-003 9.4872896993378752E-002 + 3.3203053149661820E-003 9.4927458489689823E-002 + 3.3601489787457748E-003 9.4983339586601448E-002 + 3.4004707664907260E-003 9.5040572255356712E-002 + 3.4412764156886134E-003 9.5099189244525928E-002 + 3.4825717326768786E-003 9.5159224099038625E-002 + 3.5243625934690001E-003 9.5220711179688083E-002 + 3.5666549445906269E-003 9.5283685683120928E-002 + 3.6094548039257161E-003 9.5348183662322228E-002 + 3.6527682615728231E-003 9.5414242047611703E-002 + 3.6966014807116991E-003 9.5481898668161161E-002 + 3.7409606984802383E-003 9.5551192274048777E-002 + 3.7858522268620033E-003 9.5622162558862175E-002 + 3.8312824535843455E-003 9.5694850182866054E-002 + 3.8772578430273561E-003 9.5769296796747561E-002 + 3.9237849371436869E-003 9.5845545065954690E-002 + 3.9708703563894098E-003 9.5923638695644520E-002 + 4.0185208006660849E-003 9.6003622456253032E-002 + 4.0667430502740760E-003 9.6085542209707941E-002 + 4.1155439668773665E-003 9.6169444936295687E-002 + 4.1649304944798944E-003 9.6255378762204788E-002 + 4.2149096604136510E-003 9.6343392987759027E-002 + 4.2654885763386170E-003 9.6433538116360309E-002 + 4.3166744392546790E-003 9.6525865884159498E-002 + 4.3684745325257377E-003 9.6620429290473611E-002 + 4.4208962269160447E-003 9.6717282628970974E-002 + 4.4739469816390395E-003 9.6816481519639716E-002 + 4.5276343454187067E-003 9.6918082941566591E-002 + 4.5819659575637292E-003 9.7022145266541640E-002 + 4.6369495490544959E-003 9.7128728293513850E-002 + 4.6925929436431478E-003 9.7237893283919574E-002 + 4.7489040589668687E-003 9.7349702997904602E-002 + 4.8058909076744687E-003 9.7464221731468473E-002 + 4.8635615985665607E-003 9.7581515354548648E-002 + 4.9219243377493626E-003 9.7701651350075983E-002 + 4.9809874298023527E-003 9.7824698854024048E-002 + 5.0407592789599841E-003 9.7950728696477335E-002 + 5.1012483903075025E-003 9.8079813443750649E-002 + 5.1624633709911943E-003 9.8212027441582236E-002 + 5.2244129314430870E-003 9.8347446859433127E-002 + 5.2871058866204024E-003 9.8486149735920556E-002 + 5.3505511572598495E-003 9.8628216025417548E-002 + 5.4147577711469667E-003 9.8773727645848991E-002 + 5.4797348644007324E-003 9.8922768527716226E-002 + 5.5454916827735396E-003 9.9075424664385556E-002 + 5.6120375829668244E-003 9.9231784163672038E-002 + 5.6793820339624251E-003 9.9391937300756836E-002 + 5.7475346183699719E-003 9.9555976572472074E-002 + 5.8165050337904145E-003 9.9723996752992747E-002 + 5.8863030941958975E-003 9.9896094950972861E-002 + 5.9569387313262506E-003 0.10007237066816582 + 6.0284219961021642E-003 0.10025292585957046 + 6.1007630600553924E-003 0.10043786499514450 + 6.1739722167760552E-003 0.10062729512312922 + 6.2480598833773654E-003 0.10082132593502949 + 6.3230366019778970E-003 0.10102006983229664 + 6.3989130412016298E-003 0.10122364199476017 + 6.4756999976960531E-003 0.10143216045085784 + 6.5534083976684027E-003 0.10164574614971605 + 6.6320492984404218E-003 0.10186452303512976 + 6.7116338900217098E-003 0.10208861812149915 + 6.7921734967019681E-003 0.10231816157177601 + 6.8736795786623946E-003 0.10255328677747666 + 6.9561637336063411E-003 0.10279413044082338 + 7.0396376984096214E-003 0.10304083265907094 + 7.1241133507905334E-003 0.10329353701108532 + 7.2096027110000174E-003 0.10355239064623548 + 7.2961179435320211E-003 0.10381754437566751 + 7.3836713588544033E-003 0.10408915276603015 + 7.4722754151606606E-003 0.10436737423571986 + 7.5619427201425856E-003 0.10465237115372321 + 7.6526860327843001E-003 0.10494430994112842 + 7.7445182651777094E-003 0.10524336117538857 + 7.8374524843598387E-003 0.10554969969741254 + 7.9315019141721604E-003 0.10586350472157080 + 8.0266799371422250E-003 0.10618495994870207 + 8.1230000963879341E-003 0.10651425368220724 + 8.2204760975445861E-003 0.10685157894732637 + 8.3191218107151257E-003 0.10719713361369101 + 8.4189512724437057E-003 0.10755112052125218 + 8.5199786877130264E-003 0.10791374760968393 + 8.6222184319655875E-003 0.10828522805136875 + 8.7256850531491712E-003 0.10866578038807409 + 8.8303932737869659E-003 0.10905562867142998 + 8.9363579930724062E-003 0.10945500260732705 + 9.0435942889892790E-003 0.10986413770435195 + 9.1521174204571478E-003 0.11028327542638755 + 9.2619428295026302E-003 0.11071266334950333 + 9.3730861434566659E-003 0.11115255532327228 + 9.4855631771781426E-003 0.11160321163664964 + 9.5993899353042852E-003 0.11206489918855676 + 9.7145826145279331E-003 0.11253789166331869 + 9.8311576059022660E-003 0.11302246971110490 + 9.9491314971730960E-003 0.11351892113353583 + 1.0068521075139171E-002 0.11402754107461542 + 1.0189343328040846E-002 0.11454863221716079 + 1.0311615447977334E-002 0.11508250498490441 + 1.0435354833353066E-002 0.11562947775045002 + 1.0560579091353299E-002 0.11618987704927206 + 1.0687306040449533E-002 0.11676403779995273 + 1.0815553712934934E-002 0.11735230353085939 + 1.0945340357490150E-002 0.11795502661347358 + 1.1076684441780036E-002 0.11857256850258556 + 1.1209604655081393E-002 0.11920529998358391 + 1.1344119910942377E-002 0.11985360142707044 + 1.1480249349873682E-002 0.12051786305104537 + 1.1618012342072159E-002 0.12119848519091247 + 1.1757428490177033E-002 0.12189587857756547 + 1.1898517632059152E-002 0.12261046462382637 + 1.2041299843643868E-002 0.12334267571951572 + 1.2185795441767591E-002 0.12409295553544611 + 1.2332024987068807E-002 0.12486175933664111 + 1.2480009286913630E-002 0.12564955430509406 + 1.2629769398356588E-002 0.12645681987238994 + 1.2781326631136875E-002 0.12728404806253010 + 1.2934702550710511E-002 0.12813174384531020 + 1.3089918981319046E-002 0.12900042550061491 + 1.3246998009094868E-002 0.12989062499400894 + 1.3405961985204001E-002 0.13080288836401435 + 1.3566833529026458E-002 0.13173777612148635 + 1.3729635531374771E-002 0.13269586366150829 + 1.3894391157751275E-002 0.13367774168824553 + 1.4061123851644285E-002 0.13468401665322019 + 1.4229857337864023E-002 0.13571531120747596 + 1.4400615625918387E-002 0.13677226466813280 + 1.4573423013429402E-002 0.13785553349984145 + 1.4748304089590561E-002 0.13896579181167174 + 1.4925283738665644E-002 0.14010373186999309 + 1.5104387143529638E-002 0.14127006462791841 + 1.5285639789251989E-002 0.14246552027191720 + 1.5469067466723021E-002 0.14369084878621571 + 1.5654696276323692E-002 0.14494682053563943 + 1.5842552631639570E-002 0.14623422686756690 + 1.6032663263219255E-002 0.14755388073369841 + 1.6225055222377879E-002 0.14890661733237293 + 1.6419755885046423E-002 0.15029329477218611 + 1.6616792955666971E-002 0.15171479475770699 + 1.6816194471134985E-002 0.15317202329810820 + 1.7017988804788598E-002 0.15466591143957240 + 1.7222204670446054E-002 0.15619741602235865 + 1.7428871126491417E-002 0.15776752046346046 + 1.7638017580009307E-002 0.15937723556581743 + 1.7849673790969429E-002 0.16102760035508346 + 1.8063869876461056E-002 0.16271968294500017 + 1.8280636314978598E-002 0.16445458143245784 + 1.8500003950758331E-002 0.16623342482338319 + 1.8722003998167425E-002 0.16805737399062559 + 1.8946668046145448E-002 0.16992762266507630 + 1.9174028062699182E-002 0.17184539846129579 + 1.9404116399451585E-002 0.17381196393897869 + 1.9636965796244996E-002 0.17582861770164851 + 1.9872609385799930E-002 0.17789669553401863 + 2.0111080698429536E-002 0.18001757157952961 + 2.0352413666810686E-002 0.18219265955962630 + 2.0596642630812425E-002 0.18442341403640350 + 2.0843802342382166E-002 0.18671133172032559 + 2.1093927970490766E-002 0.18905795282478374 + 2.1347055106136641E-002 0.19146486246933875 + 2.1603219767410274E-002 0.19393369213356745 + 2.1862458404619211E-002 0.19646612116351522 + 2.2124807905474633E-002 0.19906387833283870 + 2.2390305600340343E-002 0.20172874346080832 + 2.2658989267544415E-002 0.20446254908943684 + 2.2930897138754961E-002 0.20726718222208529 + 2.3206067904420015E-002 0.21014458612600873 + 2.3484540719273046E-002 0.21309676220139268 + 2.3766355207904336E-002 0.21612577191955151 + 2.4051551470399179E-002 0.21923373883306335 + 2.4340170088043980E-002 0.22242285066073200 + 2.4632252129100498E-002 0.22569536145039801 + 2.4927839154649717E-002 0.22905359382272775 + 2.5226973224505504E-002 0.23249994129926352 + 2.5529696903199561E-002 0.23603687071813587 + 2.5836053266037971E-002 0.23966692474099052 + 2.6146085905230414E-002 0.24339272445483343 + 2.6459838936093195E-002 0.24721697207264012 + 2.6777357003326303E-002 0.25114245373675242 + 2.7098685287366232E-002 0.25517204242923713 + 2.7423869510814620E-002 0.25930870099356829 + 2.7752955944944382E-002 0.26355548527216505 + 2.8085991416283727E-002 0.26791554736451734 + 2.8423023313279124E-002 0.27239213901081571 + 2.8764099593038488E-002 0.27698861510621386 + 2.9109268788154941E-002 0.28170843735106282 + 2.9458580013612790E-002 0.28655517804267261 + 2.9812082973776157E-002 0.29153252401439272 + 3.0169827969461459E-002 0.29664428072803845 + 3.0531865905095015E-002 0.30189437652593010 + 3.0898248295956141E-002 0.30728686704908853 + 3.1269027275507635E-002 0.31282593982837292 + 3.1644255602813712E-002 0.31851591905564947 + 3.2023986670047466E-002 0.32436127054234348 + 3.2408274510088056E-002 0.33036660687305042 + 3.2797173804209094E-002 0.33653669276217224 + 3.3190739889859620E-002 0.34287645062187522 + 3.3589028768537928E-002 0.34939096635000838 + 3.3992097113760396E-002 0.35608549534694534 + 3.4400002279125513E-002 0.36296546877070129 + 3.4812802306475002E-002 0.37003650004001731 + 3.5230555934152724E-002 0.37730439159551860 + 3.5653322605362546E-002 0.38477514192943152 + 3.6081162476626912E-002 0.39245495289476384 + 3.6514136426346419E-002 0.40035023730528946 + 3.6952306063462600E-002 0.40846762683810178 + 3.7395733736224131E-002 0.41681398025097843 + 3.7844482541058808E-002 0.42539639192725293 + 3.8298616331551537E-002 0.43422220076139378 + 3.8758199727530140E-002 0.44329899939898382 + 3.9223298124260529E-002 0.45263464384531477 + 3.9693977701751641E-002 0.46223726345735744 + 4.0170305434172646E-002 0.47211527133440412 + 4.0652349099382735E-002 0.48227737512326657 + 4.1140177288575309E-002 0.49273258825449195 + 4.1633859416038234E-002 0.50349024162665523 + 4.2133465729030678E-002 0.51455999575642730 + 4.2639067317779070E-002 0.52595185341272865 + 4.3150736125592407E-002 0.53767617275396518 + 4.3668544959099491E-002 0.54974368098797899 + 4.4192567498608712E-002 0.56216548857506976 + 4.4722878308592000E-002 0.57495310399512845 + 4.5259552848295130E-002 0.58811844910063926 + 4.5802667482474656E-002 0.60167387507807213 + 4.6352299492264375E-002 0.61563217904090795 + 4.6908527086171527E-002 0.63000662127833629 + 4.7471429411205565E-002 0.64481094318441723 + 4.8041086564140065E-002 0.66005938589332769 + 4.8617579602909723E-002 0.67576670964709440 + 4.9200990558144669E-002 0.69194821392304018 + 4.9791402444842384E-002 0.70861975834901914 + 5.0388899274180519E-002 0.72579778443532339 + 5.0993566065470668E-002 0.74349933815301950 + 5.1605488858256346E-002 0.76174209338929477 + 5.2224754724555351E-002 0.78054437631128570 + 5.2851451781250045E-002 0.79992519067065837 + 5.3485669202625076E-002 0.81990424408213936 + 5.4127497233056605E-002 0.84050197530996806 + 5.4777027199853209E-002 0.86173958259714767 + 5.5434351526251480E-002 0.88363905307314483 + 5.6099563744566525E-002 0.90622319327658130 + 5.6772758509501253E-002 0.92951566083016290 + 5.7454031611615303E-002 0.95354099730594066 + 5.8143479990954712E-002 0.97832466231973980 + 5.8841201750846200E-002 1.0038930688942462 + 5.9547296171856279E-002 1.0302736201309932 + 6.0261863725918588E-002 1.0574947472320633 + 6.0985006090629637E-002 1.0855859489129336 + 6.1716826163717119E-002 1.1145778322483710 + 6.2457428077681752E-002 1.1445021549937631 + 6.3206917214613967E-002 1.1753918694246557 + 6.3965400221189364E-002 1.2072811677374826 + 6.4732985023843559E-002 1.2402055290547482 + 6.5509780844129728E-002 1.2742017680779314 + 6.6295898214259311E-002 1.3093080854314210 + 6.7091448992830344E-002 1.3455641197404935 + 6.7896546380744341E-002 1.3830110014861812 + 6.8711304937313311E-002 1.4216914086792813 + 6.9535840596560983E-002 1.4616496243951413 + 7.0370270683719746E-002 1.5029315962100109 + 7.1214713931924412E-002 1.5455849975787022 + 7.2069290499107555E-002 1.5896592911919476 + 7.2934121985096745E-002 1.6352057943503882 + 7.3809331448917950E-002 1.6822777463901983 + 7.4695043426305008E-002 1.7309303781933920 + 7.5591383947420571E-002 1.7812209838132178 + 7.6498480554789666E-002 1.8332089942424430 + 7.7416462321447180E-002 1.8869560533490866 + 7.8345459869304579E-002 1.9425260960005730 + 7.9285605387736144E-002 1.9999854283933192 + 8.0237032652389018E-002 2.0594028106002691 + 8.1199877044217716E-002 2.1208495413439512 + 8.2174275568748234E-002 2.1843995449970031 + 8.3160366875573252E-002 2.2501294608061224 + 8.4158291278080180E-002 2.3181187343286709 + 8.5168190773417182E-002 2.3884497110636227 + 8.6190209062698087E-002 2.4612077322506685 + 8.7224491571450513E-002 2.5364812328022146 + 8.8271185470307961E-002 2.6143618413235767 + 8.9330439695951544E-002 2.6949444821659112 + 9.0402404972303008E-002 2.7783274794451649 + 9.1487233831970688E-002 2.8646126629479625 + 9.2585080637954384E-002 2.9539054758317156 + 9.3696101605609719E-002 3.0463150840318649 + 9.4820454824877082E-002 3.1419544873425722 + 9.5958300282775660E-002 3.2409406311371276 + 9.7109799886168843E-002 3.3433945204063762 + 9.8275117484802929E-002 3.4494413345330770 + 9.9454418894620616E-002 3.5592105429098830 + 0.10064787192135612 3.6728360212283455 + 0.10185564638441226 3.7904561681947655 + 0.10307791414102525 3.9122140224031394 + 0.10431484911071762 4.0382573790684031 + 0.10556662730004610 4.1687389062940552 + 0.10683342682764671 4.3038162605177019 + 0.10811542794957853 4.4436522007454657 + 0.10941281308497353 4.5884147011513896 + 0.11072576684199306 4.7382770615817318 + 0.11205447604409705 4.8934180154650306 + 0.11339912975662626 5.0540218345884105 + 0.11475991931370563 5.2202784301572862 + 0.11613703834547016 5.3923834495106240 + 0.11753068280561586 5.5705383678165443 + 0.11894105099928332 5.7549505740229785 + 0.12036834361127458 5.9458334502864698 + 0.12181276373460993 6.1434064440474483 + 0.12327451689942531 6.3478951318639822 + 0.12475381110221827 6.5595312740566243 + 0.12625085683544496 6.7785528591560853 + 0.12776586711747034 7.0052041370818818 + 0.12929905752288007 7.2397356399144259 + 0.13085064621315445 7.4824041890555320 + 0.13242085396771239 7.7334728875027423 + 0.13400990421532499 7.9932110958916205 + 0.13561802306590873 8.2618943908870257 + 0.13724543934269970 8.5398045044304371 + 0.13889238461481218 8.8272292422748553 + 0.14055909323018975 9.1244623801624147 + 0.14224580234895209 9.4318035359232386 + 0.14395275197713958 9.7495580156973940 + 0.14568018500086535 10.078036632404540 + 0.14742834722087556 10.417555494510832 + 0.14919748738752611 10.768435763067373 + 0.15098785723617653 11.131003374922615 + 0.15279971152301047 11.505588729940275 + 0.15463330806128667 11.892526339987942 + 0.15648890775802218 12.292154437399132 + 0.15836677465111854 12.704814540552903 + 0.16026717594693174 13.130850974164344 + 0.16219038205829500 13.570610341833376 + 0.16413666664299464 14.024440948363459 + 0.16610630664271037 14.492692169333154 + 0.16809958232242297 14.975713765387061 + 0.17011677731029215 15.473855138707892 + 0.17215817863801575 15.987464529138567 + 0.17422407678167171 16.516888147447812 + 0.17631476570305188 17.062469243271465 + 0.17843054289148860 17.624547105321117 + 0.18057170940618622 18.203455991528713 + 0.18273856991906057 18.799523986897263 + 0.18493143275808938 19.413071786952436 + 0.18715060995118654 20.044411404838932 + 0.18939641727060055 20.693844800286431 + 0.19166917427784785 21.361662428877075 + 0.19396920436918211 22.048141710289432 + 0.19629683482161206 22.753545414469013 + 0.19865239683947153 23.478119964988974 + 0.20103622560154527 24.222093659217297 + 0.20344866030876391 24.985674805297990 + 0.20589004423246884 25.769049776392148 + 0.20836072476325856 26.572380983104001 + 0.21086105346041778 27.395804765546661 + 0.21339138610194253 28.239429207076871 + 0.21595208273516595 29.103331872354360 + 0.21854350772798806 29.987557473059205 + 0.22116602982072403 30.892115465325940 + 0.22382002217857244 31.816977583735540 + 0.22650586244471543 32.762075317536123 + 0.22922393279405212 33.727297335647528 + 0.23197461998758048 34.712486867936100 + 0.23475831542743153 35.717439051228858 + 0.23757541521256087 36.741898249563285 + 0.24042632019511170 37.785555359238444 + 0.24331143603745273 38.848045110343548 + 0.24623117326990232 39.928943377581838 + 0.24918594734914126 41.027764514382028 + 0.25217617871733067 42.143958725478903 + 0.25520229286193874 43.276909494354626 + 0.25826472037628218 44.425931083142594 + 0.26136389702079765 45.590266123800404 + 0.26450026378504693 46.769083320549335 + 0.26767426695046759 47.961475284734959 + 0.27088635815387335 49.166456524381424 + 0.27413699445171952 50.382961611766333 + 0.27742663838514031 51.609843553327387 + 0.28075575804576208 52.845872387101316 + 0.28412482714231091 54.089734033671355 + 0.28753432506801879 55.340029427249668 + 0.29098473696883514 56.595273954014850 + 0.29447655381246135 57.853897225145879 + 0.29801027245821049 59.114243212122233 + 0.30158639572770918 60.374570771767395 + 0.30520543247644183 61.633054588182461 + 0.30886789766615874 62.887786558120247 + 0.31257431243815281 64.136777645470900 + 0.31632520418741084 65.377960229346414 + 0.32012110663765991 66.609190968732989 + 0.32396255991731143 67.828254204828326 + 0.32785011063631936 69.032865919957487 + 0.33178431196395530 70.220678269369884 + 0.33576572370752239 71.389284699235944 + 0.33979491239201282 72.536225660791871 + 0.34387245134071720 73.658994926810379 + 0.34799892075680600 74.755046512410061 + 0.35217490780588717 75.821802197667850 + 0.35640100669955804 76.856659644569291 + 0.36067781877995292 77.857001095557308 + 0.36500595260531188 78.820202635318964 + 0.36938602403657583 79.743643991551806 + 0.37381865632501493 80.624718844280906 + 0.37830448020091528 81.460845606925304 + 0.38284413396332578 82.249478635785920 + 0.38743826357088590 82.988119818011072 + 0.39208752273373676 83.674330481458412 + 0.39679257300654108 84.305743563296389 + 0.40155408388261982 84.880075967753868 + 0.40637273288921144 85.395141037235419 + 0.41124920568388224 85.848861055145193 + 0.41618419615208824 86.239279693339327 + 0.42117840650591354 86.564574312223826 + 0.42623254738398469 86.823068017266451 + 0.43134733795259206 87.013241372177319 + 0.43652350600802331 87.133743666361838 + 0.44176178808011984 87.183403632542124 + 0.44706292953708149 87.161239509776053 + 0.45242768469152594 87.066468347574499 + 0.45785681690782448 86.898514448485486 + 0.46335109871071861 86.657016849452205 + 0.46891131189524665 86.341835746501530 + 0.47453824763798991 85.953057772916779 + 0.48023270660964601 85.491000048001368 + 0.48599549908896200 84.956212921829675 + 0.49182744507802895 84.349481350998687 + 0.49772937441896553 83.671824851252410 + 0.50370212691199334 82.924495984897334 + 0.50974655243493661 82.108977354032689 + 0.51586351106415618 81.226977084671532 + 0.52205387319692631 80.280422801665139 + 0.52831851967528964 79.271454109776656 + 0.53465834191139250 78.202413612107875 + 0.54107424201432952 77.075836513118674 + 0.54756713291850179 75.894438869487800 + 0.55413793851352311 74.661104567779191 + 0.56078759377568566 73.378871123070965 + 0.56751704490099419 72.050914407111790 + 0.57432724943980640 70.680532427935660 + 0.58121917643308330 69.271128294967951 + 0.58819380655028064 67.826192514246188 + 0.59525213222888429 66.349284767262318 + 0.60239515781563013 64.844015333911372 + 0.60962389970941799 63.314026324964836 + 0.61693938650593139 61.762972892238245 + 0.62434265914400178 60.194504585113961 + 0.63183477105373009 58.612247020267226 + 0.63941678830637516 57.019784027326232 + 0.64708978976605203 55.420640426811325 + 0.65485486724324393 53.818265588142474 + 0.66271312565016316 52.216017904898280 + 0.67066568315796549 50.617150312033445 + 0.67871367135586014 49.024796955617703 + 0.68685823541213087 47.441961110099555 + 0.69510053423707685 45.871504421388565 + 0.70344174064792209 44.316137536487922 + 0.71188304153569626 42.778412162307866 + 0.72042563803412496 41.260714577966446 + 0.72907074569053487 39.765260606663929 + 0.73781959463882030 38.294092035407814 + 0.74667342977448670 36.849074453782052 + 0.75563351093178088 35.431896466866611 + 0.76470111306296262 34.044070222584175 + 0.77387752641971730 32.686933180404445 + 0.78316405673675427 31.361651036653871 + 0.79256202541759568 30.069221711815750 + 0.80207276972260588 28.810480297257207 + 0.81169764295927749 27.586104852854035 + 0.82143801467478927 26.396622943014712 + 0.83129527085088728 25.242418796603395 + 0.84127081410109672 24.123740976165905 + 0.85136606387031033 23.040710443563881 + 0.86158245663675459 21.993328912487016 + 0.87192144611639455 20.981487383170677 + 0.88238450346979169 20.004974760813290 + 0.89297311751142971 19.063486466452851 + 0.90368879492156728 18.156632957207812 + 0.91453306046062488 17.283948081595856 + 0.92550745718615302 16.444897204882786 + 0.93661354667238739 15.638885048876892 + 0.94785290923245469 14.865263200053734 + 0.95922714414324473 14.123337249194611 + 0.97073786987296418 13.412373534666713 + 0.98238672431144025 12.731605469922808 + 0.99417536500317627 12.080239443627361 + 1.0061054693832148 11.457460287925368 + 1.0181787350158140 10.862436316690751 + 1.0303968798360024 10.294323941075913 + 1.0427616423940351 9.7522718743167971 + 1.0552747821027642 9.2354249415280023 + 1.0679380794879978 8.7429275131805717 + 1.0807533364418525 8.2739265831298994 + 1.0937223764791550 7.8275745135152572 + 1.1068470449969057 7.4030314696538531 + 1.1201292095368671 6.9994675682810694 + 1.1335707600513101 6.6160647622291160 + 1.1471736091719262 6.2520184839724875 + 1.1609396924819899 5.9065390694872759 + 1.1748709687917724 5.5788529826507638 + 1.1889694204172745 5.2682038590251468 + 1.2032370534622825 4.9738533863902221 + 1.2176758981038283 4.6950820378743883 + 1.2322880088810748 4.4311896720305688 + 1.2470754649876485 4.1814960127543781 + 1.2620403705674985 3.9453410205755426 + 1.2771848550143092 3.7220851655939580 + 1.2925110732744816 3.5111096111923059 + 1.3080212061537762 3.3118163166434722 + 1.3237174606276196 3.1236280658473197 + 1.3396020701551519 2.9459884181629556 + 1.3556772949970142 2.7783615182062555 + 1.3719454225369769 2.6202320411192495 + 1.3884087676074210 2.4711050049985128 + 1.4050696728187109 2.3305055146991029 + 1.4219305088925365 2.1979784619060116 + 1.4389936749992449 2.0730881865999402 + 1.4562615990992365 1.9554181036786080 + 1.4737367382884281 1.8445702983349781 + 1.4914215791478875 1.7401650936578841 + 1.5093186380976631 1.6418405938002087 + 1.5274304617548358 1.5492522059484366 + 1.5457596272958947 1.4620721442196614 + 1.5643087428234432 1.3799889177212206 + 1.5830804477373255 1.3027068110441486 + 1.6020774131101743 1.2299453454992759 + 1.6213023420674944 1.1614387431916207 + 1.6407579701723050 1.0969353833596260 + 1.6604470658143735 1.0361972569945777 + 1.6803724306041470 0.97899942197280032 + 1.7005368997713946 0.92512946078846681 + 1.7209433425686522 0.87438694282387330 + 1.7415946626794767 0.82658289293898068 + 1.7624937986316283 0.78153926800427054 + 1.7836437242152090 0.73908844284264541 + 1.8050474489057924 0.69907270688846856 + 1.8267080182926627 0.66134377271640743 + 1.8486285145121724 0.62576229744098100 + 1.8708120566863196 0.59219741784053070 + 1.8932618013665563 0.56052629991792835 + 1.9159809429829526 0.53063370347539796 + 1.9389727142987490 0.50241156215316407 + 1.9622403868703351 0.47575857926173931 + 1.9857872715127800 0.45057983962585080 + 2.0096167187709311 0.42678643755469131 + 2.0337321193961833 0.40429512095835951 + 2.0581369048289386 0.38302795154414621 + 2.0828345476868830 0.36291198094859056 + 2.1078285622591268 0.34387894259187685 + 2.1331225050062375 0.32586495897989104 + 2.1587199750663135 0.30881026412580070 + 2.1846246147671065 0.29265894071707321 + 2.2108401101443129 0.27735867161494798 + 2.2373701914660460 0.26286050524115662 + 2.2642186337636359 0.24911863438067239 + 2.2913892573688002 0.23609018790903522 + 2.3188859284572270 0.22373503493787777 + 2.3467125595987151 0.21201560086217716 + 2.3748731103138967 0.20089669478708763 + 2.4033715876376647 0.19034534781046705 + 2.4322120466893180 0.18033066163900657 + 2.4613985912495866 0.17082366702076598 + 2.4909353743445832 0.16179719148454597 + 2.5208265988367193 0.15322573588650101 + 2.5510765180227568 0.14508535927635527 + 2.5816894362390315 0.13735357160924713 + 2.6126697094739013 0.13000923384424179 + 2.6440217459875894 0.12303246498667335 + 2.6757500069394369 0.11640455564844962 + 2.7078590070227113 0.11010788771803097 + 2.7403533151069857 0.10412585974979581 + 2.7732375548882655 9.8442817700710325E-002 + 2.8065164055469265 9.3043990660506504E-002 + 2.8401946024134910 8.7915431239763822E-002 + 2.8742769376424544 8.3043960298266842E-002 + 2.9087682608941603 7.8417115713683469E-002 + 2.9436734800248914 7.4023104907861723E-002 + 2.9789975617851918 6.9850760864817216E-002 + 3.0147455325266108 6.5889501390704958E-002 + 3.0509224789169314 6.2129291381701306E-002 + 3.0875335486639366 5.8560607880717562E-002 + 3.1245839512479052 5.5174407718198239E-002 + 3.1620789586628764 5.1962097545915985E-002 + 3.2000239061668321 4.8915506085641457E-002 + 3.2384241930408360 4.6026858426847464E-002 + 3.2772852833573216 4.3288752219196619E-002 + 3.3166127067576112 4.0694135616481358E-002 + 3.3564120592387043 3.8236286838942618E-002 + 3.3966890039495707 3.5908795230503783E-002 + 3.4374492719969614 3.3705543696452754E-002 + 3.4786986632609262 3.1620692415498801E-002 + 3.5204430472200596 2.9648663727956236E-002 + 3.5626883637866955 2.7784128109086929E-002 + 3.6054406241521382 2.6021991143400328E-002 + 3.6487059116419656 2.4357381421989066E-002 + 3.6924903825816711 2.2785639290797875E-002 + 3.7368002671726464 2.1302306383118388E-002 + 3.7816418703787198 1.9903115874593459E-002 + 3.8270215728232673 1.8583983403634631E-002 + 3.8729458316971415 1.7340998604428760E-002 + 3.9194211816775093 1.6170417203663107E-002 + 3.9664542358576411 1.5068653635755146E-002 + 4.0140516866879352 1.4032274134756132E-002 + 4.0622203069281850 1.3057990264232192E-002 + 4.1109669506113251 1.2142652849328429E-002 + 4.1602985540186630 1.1283246277914707E-002 + 4.2102221366668822 1.0476883140209342E-002 + 4.2607448023068875 9.7207991786000952E-003 + 4.3118737399345717 9.0123485215419206E-003 + 4.3636162248137893 8.3489991774231102E-003 + 4.4159796195115488 7.7283287661693324E-003 + 4.4689713749456894 7.1480204681079011E-003 + 4.5225990314450408 6.6058591712543826E-003 + 4.5768702198223750 6.0997277997182665E-003 + 4.6317926624602457 5.6276038073629969E-003 + 4.6873741744097721 5.1875558222047972E-003 + 4.7436226645026913 4.7777404283007472E-003 + 4.8005461364767177 4.3963990730657189E-003 + 4.8581526901144407 4.0418550890742042E-003 + 4.9164505223958166 3.7125108204515717E-003 + 4.9754479286645594 3.4068448449431033E-003 + 5.0351533038085377 3.1234092836721051E-003 + 5.0955751434542425 2.8608271914627634E-003 + 5.1567220451756874 2.6177900214115761E-003 + 5.2186027097177980 2.3930551581459254E-003 + 5.2812259422344150 2.1854435149107404E-003 + 5.3446006535412307 1.9938371902762883E-003 + 5.4087358613837182 1.8171771808635241E-003 + 5.4736406917203260 1.6544611470392075E-003 + 5.5393243800209726 1.5047412290427656E-003 + 5.6057962725812169 1.3671219114716642E-003 + 5.6730658278521942 1.2407579344733590E-003 + 5.7411426177864238 1.1248522503708534E-003 + 5.8100363291998640 1.0186540247867043E-003 + 5.8797567651502547 9.2145668162869616E-004 + 5.9503138463320617 8.3259599156033210E-004 + 6.0217176124880494 7.5144820380263595E-004 + 6.0939782238378983 6.7742822130180565E-004 + 6.1671059625239559 6.0998781945194400E-004 + 6.2411112340742472 5.4861390868491072E-004 + 6.3160045688831410 4.9282684133223514E-004 + 6.3917966237097303 4.4217876322894900E-004 + 6.4684981831942512 3.9625201056795470E-004 + 6.5461201613925848 3.5465755252830883E-004 + 6.6246736033292883 3.1703348019351926E-004 + 6.7041696865692426 2.8304354224881792E-004 + 6.7846197228080776 2.5237572790143801E-004 + 6.8660351594817781 2.2474089740730192E-004 + 6.9484275813955509 1.9987146051339384E-004 + 7.0318087123723005 1.7752010303943505E-004 + 7.1161904169207721 1.5745856172741553E-004 + 7.2015847019238119 1.3947644738497795E-004 + 7.2880037183469017 1.2338011624056690E-004 + 7.3754597629670684 1.0899158931643147E-004 + 7.4639652801226770 9.6147519511734466E-005 + 7.5535328634841399 8.4698205973826287E-005 + 7.6441752578459541 7.4506655222651846E-005 + 7.7359053609401096 6.5447688382685922E-005 + 7.8287362252713804 5.7407093769961781E-005 + 7.9226810599746411 5.0280823979801680E-005 + 8.0177532326943410 4.3974236524741676E-005 + 8.1139662714866780 3.8401376982700557E-005 + 8.2113338667445070 3.3484303533382450E-005 + 8.3098698731454466 2.9152451686770941E-005 + 8.4095883116231960 2.5342037941805960E-005 + 8.5105033713626632 2.1995501056222075E-005 + 8.6126294118190199 1.9060979560248844E-005 + 8.7159809647608526 1.6491824107485709E-005 + 8.8205727363379864 1.4246143225712654E-005 + 8.9264196091740331 1.2286381008543052E-005 + 9.0335366444841245 1.0578925275420482E-005 + 9.1419390842179400 9.0937447221937682E-006 + 9.2516423532285419 7.8040535869851607E-006 + 9.3626620614672902 6.6860023658498739E-006 + 9.4750140062049031 5.7183931293151980E-006 + 9.5887141742793673 4.8824180137496886E-006 + 9.7037787443707071 4.1614194900859652E-006 + 9.8202240893031600 3.5406710461196646E-006 + 9.9380667783748038 3.0071769568401868E-006 + 10.057323579715288 2.5494898594186402E-006 + 10.178011462671877 2.1575448949947996E-006 + 10.300147600223944 1.8225092276880928E-006 + 10.423749371426620 1.5366458017460205E-006 + 10.548834363883746 1.2931902499011199E-006 + 10.675420376250354 1.0862399193197333E-006 + 10.803525420765364 9.1065403551774311E-007 + 10.933167725814535 7.6196407884367139E-007 + 11.064365738524316 6.3629350217961713E-007 + 11.197138127386612 5.3028597201553169E-007 + 11.331503784915238 4.4104136768052042E-007 + 11.467481830334227 3.6605882497375538E-007 + 11.605091612298244 3.0318616047297917E-007 + 11.744352711645828 2.5057506119425498E-007 + 11.885284944185564 2.0664147085275996E-007 + 12.027908363515797 1.7003064858600441E-007 + 12.172243263877993 1.3958641853592060E-007 + 12.318310183044513 1.1432715502613829E-007 + 12.466129905241054 9.3441760937651391E-008 + 12.615723464103954 7.6211192680231370E-008 + 12.767112145673208 6.2025666127902222E-008 + 12.920317491421271 5.0371830182195452E-008 + 13.075361301318331 4.0818419787946443E-008 + 13.232265636934159 3.3003897189421792E-008 + 13.391052824577351 2.6625828282435362E-008 + 13.551745458472288 2.1431769932177277E-008 + 13.714366403973964 1.7211470244514892E-008 + 13.878938800821658 1.3790207236968592E-008 + 14.045486066431499 1.1023112377386818E-008 + 14.214031899228685 8.7903442532271800E-009 + 14.384600282019436 6.9929943989476335E-009 + 14.557215485403653 5.5496222272192586E-009 + 14.731902071228502 4.3933292529765961E-009 + 14.908684896083253 3.4692945271647924E-009 + 15.087589114836259 2.7327035572449683E-009 + 15.268640184214275 2.1470121207173570E-009 + 15.451863866424855 1.6824944020405284E-009 + 15.637286232821960 1.3150319180732416E-009 + 15.824933667615806 1.0251058485402054E-009 + 16.014832871627203 7.9696075283196247E-010 + 16.207010866086737 6.1791232083535097E-010 + 16.401494996479787 4.7777585346152680E-010 + 16.598312936437523 3.6839567048919734E-010 + 16.797492691674783 2.8325866457528051E-010 + 16.999062603974892 2.1717781952433075E-010 + 17.203051355222566 1.6603374078519417E-010 + 17.409487971485245 1.2656415368473857E-010 + 17.618401827143078 9.6192951995032009E-011 + 17.829822649068802 7.2891763239489554E-011 + 18.043780520857606 5.5068170569446450E-011 + 18.260305887107908 4.1475723093748258E-011 + 18.479429557753214 3.1141702716934693E-011 + 18.701182712446229 2.3309318171440228E-011 + 18.925596904995590 1.7391585515274241E-011 + 19.152704067855549 1.2934645874652214E-011 + 19.382536516669827 9.5886803518091233E-012 + 19.615126954869840 7.0849215031189925E-012 + 19.850508478328290 5.2175415671074102E-012 + 20.088714580068238 3.8294290776731929E-012 + 20.329779155029033 2.8010556647573489E-012 + 20.573736504889393 2.0417905638788085E-012 + 20.820621342948073 1.4831474345816128E-012 + 21.070468799063423 1.0735514375276520E-012 + 21.323314424652196 7.7429827963065053E-013 + 21.579194197748034 5.5644458110264171E-013 + 21.838144528121020 3.9842335398898909E-013 + 22.100202262458449 2.8422203050404029E-013 + 22.365404689607956 2.0199535155537285E-013 + 22.633789545883268 1.4301318358023095E-013 + 22.905395020433840 1.0086534444871890E-013 + 23.180259760679057 7.0862910122923519E-014 + 23.458422877807216 4.9589161070549572E-014 + 23.739923952340916 3.4564058386445433E-014 + 24.024803039768976 2.3994519969812907E-014 + 24.313100676246219 1.6589286042550634E-014 + 24.604857884361184 1.1422214042264816E-014 + 24.900116178973487 7.8317403783082251E-015 + 25.198917573121186 5.3472417868434158E-015 + 25.501304583998650 3.6353214195938635E-015 + 25.807320239006646 2.4607919606242335E-015 + 26.117008081874694 1.6584540519856816E-015 + 26.430412178857203 1.1127703568109455E-015 + 26.747577125003506 7.4328956710213738E-016 + 27.068548050503512 4.9423950840890099E-016 + 27.393370627109569 3.2712977957182404E-016 + 27.722091074634900 2.1551717526532443E-016 + 28.054756167530535 1.4131835393297308E-016 + 28.391413241540860 9.2224336047860081E-017 + 28.732110200439369 5.9896010656331768E-017 + 29.076895522844659 3.8710649840035678E-017 + 29.425818269118757 2.4895321568366367E-017 + 29.778928088348195 1.5930666141030777E-017 + 30.136275225408390 1.0142685124945118E-017 + 30.497910528113309 6.4246332502624234E-018 + 30.863885454450628 4.0484929820466714E-018 + 31.234252079904053 2.5378212523037898E-018 + 31.609063104862916 1.5824276641002201E-018 + 31.988371862121234 9.8141834710748646E-019 + 32.372232324466708 6.0537415201418356E-019 + 32.760699112360321 3.7136805010515278E-019 + 33.153827501708662 2.2655171486616239E-019 + 33.551673431729121 1.3743049403277481E-019 + 33.954293512909892 8.2893815781508153E-020 + 34.361745035064828 4.9711198286563337E-020 + 34.774085975485562 2.9637977436878808E-020 + 35.191375007191404 1.7566021709540629E-020 + 35.613671507277722 1.0348939522022395E-020 + 36.041035565365078 6.0601177670585394E-021 + 36.473527992149407 3.5268849554496338E-021 + 36.911210328055219 2.0397824997502974E-021 + 37.354144851991897 1.1722162467380334E-021 + 37.802394590215762 6.6926387118756265E-022 + 38.256023325298365 3.7954361921670805E-022 + 38.715095605201967 2.1372925576987073E-022 + 39.179676752464417 1.1944976283633366E-022 + 39.649832873493935 6.6199831015475910E-023 + 40.125630867975886 3.6327341696122313E-023 + 40.607138438391615 1.9685795625647494E-023 + 41.094424099652265 1.0482452409234221E-023 + 41.587557188848116 5.4332053148798680E-024 + 42.086607875114311 2.6899675002144909E-024 + 42.591647169615705 1.2217959042201368E-024 + 43.102746935651034 4.6100243750392128E-025 + 43.619979898878874 1.0356830414038584E-025 + 44.143419657665440 0.0000000000000000 diff --git a/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input new file mode 100644 index 000000000..3b77451eb --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ta +%endblock + +%block Ta +Atom.PseudopotentialFile Ta.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Ta.hgh b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Ta.hgh new file mode 100644 index 000000000..28c47a132 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Ta.hgh @@ -0,0 +1,14 @@ +2 3 +Ta 5.00 0.744000 3.623116 0.000000 0.000000 0.000000 +2 + 0.581801 2.005338 -1.172366 + 3.027036 +2 + 0.770646 0.518567 -0.500914 + 1.185378 +2 + 0.534370 -2.202200 0.734935 + -1.666675 +2 +5 2 3.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input new file mode 100644 index 000000000..f24856d74 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 F +%endblock + +%block F +Atom.PseudopotentialFile F.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/F_q7/F.hgh b/pseudo-and-pao/GTH_LDA/F_q7/F.hgh new file mode 100644 index 000000000..02306a720 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/F_q7/F.hgh @@ -0,0 +1,9 @@ +1 3 +F 7.00 0.218525 -21.307361 3.072869 0.000000 0.000000 +1 + 0.195567 23.584942 +0 + 0.174268 +2 +2 0 2.0 0 +2 1 5.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input new file mode 100644 index 000000000..d04b58980 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 +General.SCFMixing 0.2 + +%block SpeciesLabels +1 Fe +%endblock + +%block Fe +Atom.PseudopotentialFile Fe.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh b/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh new file mode 100644 index 000000000..58c0b9c97 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh @@ -0,0 +1,15 @@ +2 3 +Fe 16.00 0.360000 5.392507 -0.030066 0.000000 0.000000 +2 + 0.269268 10.193723 2.647177 + -6.834982 +2 + 0.247686 0.145613 2.212172 + -5.234954 +1 + 0.223021 -12.026941 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 6.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input new file mode 100644 index 000000000..4784919d2 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Fe +%endblock + +%block Fe +Atom.PseudopotentialFile Fe.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Fe_q8/Fe.hgh b/pseudo-and-pao/GTH_LDA/Fe_q8/Fe.hgh new file mode 100644 index 000000000..dae2f4fa4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q8/Fe.hgh @@ -0,0 +1,14 @@ +2 3 +Fe 8.00 0.610000 0.000000 0.000000 0.000000 0.000000 +3 + 0.454482 3.016640 -1.000406 0.794782 + 2.583038 -2.052117 + 3.257635 +2 + 0.638903 1.499642 -0.138129 + 0.326874 +1 + 0.308732 -9.145354 +2 +3 2 6.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input new file mode 100644 index 000000000..a24dbe10f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh b/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh new file mode 100644 index 000000000..16289eee1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh @@ -0,0 +1,15 @@ +2 3 +Ga 13.00 0.490000 0.000000 0.000000 0.000000 0.000000 +3 + 0.395302 12.457037 -7.085417 1.847127 + 12.151587 -4.769262 + 3.785485 +2 + 0.580854 1.578986 0.328693 + -0.388914 +1 + 0.239081 -16.135751 +3 +3 2 10.0 1 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input new file mode 100644 index 000000000..317a4953f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ga_q3/Ga.hgh b/pseudo-and-pao/GTH_LDA/Ga_q3/Ga.hgh new file mode 100644 index 000000000..b6eb4213a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q3/Ga.hgh @@ -0,0 +1,14 @@ +2 3 +Ga 3.00 0.560000 0.000000 0.000000 0.000000 0.000000 +3 + 0.610791 2.369325 0.096443 -0.134625 + -0.249015 0.347599 + -0.551796 +2 + 0.704596 0.746305 0.216838 + -0.513132 +1 + 0.982580 0.075437 +2 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input new file mode 100644 index 000000000..58cd86b31 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ge +%endblock + +%block Ge +Atom.PseudopotentialFile Ge.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.01 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ge_q4/Ge.hgh b/pseudo-and-pao/GTH_LDA/Ge_q4/Ge.hgh new file mode 100644 index 000000000..971befde1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ge_q4/Ge.hgh @@ -0,0 +1,14 @@ +2 3 +Ge 4.00 0.540000 0.000000 0.000000 0.000000 0.000000 +3 + 0.493743 3.826891 -0.426118 -0.327956 + 1.100231 0.846778 + -1.344218 +2 + 0.601064 1.362518 0.265112 + -0.627370 +1 + 0.788369 0.191205 +2 +4 0 2.0 0 +4 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input new file mode 100644 index 000000000..ca2dfc10f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 H +%endblock + +%block H +Atom.PseudopotentialFile H.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/H_q1/H.hgh b/pseudo-and-pao/GTH_LDA/H_q1/H.hgh new file mode 100644 index 000000000..1d98d338e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/H_q1/H.hgh @@ -0,0 +1,8 @@ +1 3 +H 1.00 0.200000 -4.180237 0.725075 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 +1 +1 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input new file mode 100644 index 000000000..46ecdf000 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 He +%endblock + +%block He +Atom.PseudopotentialFile He.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/He_q2/He.hgh b/pseudo-and-pao/GTH_LDA/He_q2/He.hgh new file mode 100644 index 000000000..ad8651361 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/He_q2/He.hgh @@ -0,0 +1,8 @@ +1 3 +He 2.00 0.200000 -9.112023 1.698368 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 +1 +1 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input new file mode 100644 index 000000000..fdbacaf54 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Hf +%endblock + +%block Hf +Atom.PseudopotentialFile Hf.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh b/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh new file mode 100644 index 000000000..c5bad05c7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh @@ -0,0 +1,17 @@ +2 3 +Hf 12.00 0.560000 5.134801 0.529191 0.000000 0.000000 +3 + 0.422810 2.564442 2.329109 0.270754 + -6.013732 -0.699083 + 1.109760 +2 + 0.472681 -1.025275 0.791296 + -1.872548 +2 + 0.426388 1.459363 2.329480 + -5.282764 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 2.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input new file mode 100644 index 000000000..98a67a372 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.05 +General.SCFMixing 0.3 +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Hg +%endblock + +%block Hg +Atom.PseudopotentialFile Hg.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.01 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Hg_q12/Hg.hgh b/pseudo-and-pao/GTH_LDA/Hg_q12/Hg.hgh new file mode 100644 index 000000000..f9198cf03 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Hg.hgh @@ -0,0 +1,14 @@ +2 3 +Hg 12.00 0.570000 2.134572 0.000000 0.000000 0.000000 +2 + 0.521802 3.293920 -1.805198 + 4.661001 +2 + 0.621648 2.100960 -0.714150 + 1.689988 +2 + 0.401894 -1.669886 1.090607 + -2.473265 +2 +5 2 10.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input new file mode 100644 index 000000000..ee9b0f319 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Hg +%endblock + +%block Hg +Atom.PseudopotentialFile Hg.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.003 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Hg_q2/Hg.hgh b/pseudo-and-pao/GTH_LDA/Hg_q2/Hg.hgh new file mode 100644 index 000000000..9ef46de03 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q2/Hg.hgh @@ -0,0 +1,13 @@ +2 3 +Hg 2.00 0.640000 -3.296329 0.000000 0.000000 0.000000 +3 + 0.812108 1.765041 0.180530 -0.195166 + -0.466127 0.503915 + -0.799941 +2 + 1.053714 0.474056 0.224733 + -0.531816 +1 + 1.100000 0.120638 +1 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input new file mode 100644 index 000000000..8b0a3ccd9 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 I +%endblock + +%block I +Atom.PseudopotentialFile I.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/I_q7/I.hgh b/pseudo-and-pao/GTH_LDA/I_q7/I.hgh new file mode 100644 index 000000000..0025d964c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/I_q7/I.hgh @@ -0,0 +1,14 @@ +2 3 +I 7.00 0.560000 14.661825 0.000000 0.000000 0.000000 +3 + 0.552830 1.338054 0.323336 -0.114043 + -0.834851 0.294458 + -0.467438 +2 + 0.562251 0.674496 0.244159 + -0.577787 +1 + 0.794325 0.224345 +2 +5 0 2.0 0 +5 1 5.0 0 diff --git a/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input new file mode 100644 index 000000000..e4da97f1d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/In_q13/In.hgh b/pseudo-and-pao/GTH_LDA/In_q13/In.hgh new file mode 100644 index 000000000..75be420d8 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q13/In.hgh @@ -0,0 +1,16 @@ +2 3 +In 13.00 0.530000 2.395404 0.000000 0.000000 0.000000 +3 + 0.474081 3.554411 -1.841269 0.381831 + 4.754135 -0.985883 + 1.565040 +2 + 0.559819 2.223664 -0.860062 + 2.035278 +2 + 0.360488 -4.566414 0.341207 + -0.773785 +3 +4 2 10.0 1 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input new file mode 100644 index 000000000..f76aa77f1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.003 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/In_q3/In.hgh b/pseudo-and-pao/GTH_LDA/In_q3/In.hgh new file mode 100644 index 000000000..c7e520171 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q3/In.hgh @@ -0,0 +1,14 @@ +2 3 +In 3.00 0.610000 2.865777 0.000000 0.000000 0.000000 +3 + 0.770602 1.256194 0.153856 -0.067905 + -0.397255 0.175331 + -0.278329 +2 + 0.858132 0.494459 0.160913 + -0.380789 +1 + 1.088691 0.129208 +2 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input new file mode 100644 index 000000000..864d9d3c6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +#Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh b/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh new file mode 100644 index 000000000..794eb07ce --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh @@ -0,0 +1,17 @@ +2 3 +Ir 17.00 0.510000 4.904509 1.313786 0.000000 0.000000 +3 + 0.404469 3.243278 2.833285 0.721429 + -7.315509 -1.862721 + 2.956978 +2 + 0.411426 -0.380574 1.480880 + -3.504403 +2 + 0.376428 0.754315 2.590887 + -5.875580 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input new file mode 100644 index 000000000..0665584ff --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ir_q9/Ir.hgh b/pseudo-and-pao/GTH_LDA/Ir_q9/Ir.hgh new file mode 100644 index 000000000..fd4c85665 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q9/Ir.hgh @@ -0,0 +1,14 @@ +2 3 +Ir 9.00 0.641000 10.720016 0.000000 0.000000 0.000000 +2 + 0.509960 2.445999 -1.088710 + 2.811037 +2 + 0.684971 0.461792 -0.551347 + 1.304726 +2 + 0.471745 -4.545484 0.721156 + -1.635428 +2 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input new file mode 100644 index 000000000..6490bbf61 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 K +%endblock + +%block K +Atom.PseudopotentialFile K.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/K_q1/K.hgh b/pseudo-and-pao/GTH_LDA/K_q1/K.hgh new file mode 100644 index 000000000..a6fd51450 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q1/K.hgh @@ -0,0 +1,13 @@ +2 3 +K 1.00 0.950000 0.000000 0.000000 0.000000 0.000000 +3 + 0.955364 0.914612 -0.111368 -0.073247 + 0.287551 0.189123 + -0.300224 +2 + 1.086411 0.315462 -0.028817 + 0.068194 +1 + 0.720606 -1.529514 +1 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input new file mode 100644 index 000000000..dd9d6aa27 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 K +%endblock + +%block K +Atom.PseudopotentialFile K.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/K_q9/K.hgh b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh new file mode 100644 index 000000000..c15426aa5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh @@ -0,0 +1,12 @@ +1 3 +K 9.00 0.400000 -4.989348 -0.756048 0.000000 0.000000 +2 + 0.294826 11.238705 -2.737339 + 7.067779 +2 + 0.322359 5.256702 -0.396777 + 0.938947 +3 +3 0 2.0 0 +3 1 6.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input new file mode 100644 index 000000000..77c92269d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Kr +%endblock + +%block Kr +Atom.PseudopotentialFile Kr.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.015 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Kr_q8/Kr.hgh b/pseudo-and-pao/GTH_LDA/Kr_q8/Kr.hgh new file mode 100644 index 000000000..a393aeae8 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Kr_q8/Kr.hgh @@ -0,0 +1,14 @@ +2 3 +Kr 8.00 0.500000 0.000000 0.000000 0.000000 0.000000 +3 + 0.410759 5.911194 -0.761960 -0.355732 + 1.967372 0.918497 + -1.458069 +2 + 0.430256 3.524357 0.292084 + -0.691198 +1 + 0.517120 0.629228 +2 +4 0 2.0 0 +4 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input new file mode 100644 index 000000000..d575f05d1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 La +%endblock + +%block La +Atom.PseudopotentialFile La.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/La_q11/La.hgh b/pseudo-and-pao/GTH_LDA/La_q11/La.hgh new file mode 100644 index 000000000..97c9f3b8d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/La_q11/La.hgh @@ -0,0 +1,18 @@ +3 3 +La 11.00 0.535000 19.909308 -1.474830 0.000000 0.000000 +2 + 0.551775 1.293272 0.434479 + -1.121819 +3 + 0.476308 1.172527 0.350236 0.008876 + -0.828810 -0.021005 + 0.029857 +1 + 0.626672 0.328377 +1 + 0.299310 -18.269439 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 1.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input new file mode 100644 index 000000000..9d9baf793 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Li +%endblock + +%block Li +Atom.PseudopotentialFile Li.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.01 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Li_q1/Li.hgh b/pseudo-and-pao/GTH_LDA/Li_q1/Li.hgh new file mode 100644 index 000000000..00973003a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q1/Li.hgh @@ -0,0 +1,8 @@ +1 3 +Li 1.00 0.787553 -1.892612 0.286060 0.000000 0.000000 +1 + 0.666375 1.858811 +1 + 1.079306 -0.005895 +1 +2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input new file mode 100644 index 000000000..0ce1aa72e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input @@ -0,0 +1,29 @@ +IO.PlotOutput T +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Li +%endblock + +%block Li +Atom.PseudopotentialFile Li.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs ra +Atom.PAO_N_Shells 4 +Atom.BasisBlock LiBlock +%endblock + +%block LiBlock +# n, l, number of zetas +1 0 1 +2 0 2 +2 1 1 +3 2 1 +# Radii for PAOs (bohr) +3.0 +10.5 5.5 +10.5 +10.5 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh new file mode 100644 index 000000000..2b0101dcb --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh @@ -0,0 +1,11 @@ +2 3 +Li 3.00 0.400000 -14.034868 9.553476 -1.766488 0.084370 +0 +0.0 0.0 +0 +0.0 0.0 +0 +0.0 0.0 +2 +1 0 2.0 1 +2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input new file mode 100644 index 000000000..a960840dc --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh b/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh new file mode 100644 index 000000000..0ecbf91cc --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh @@ -0,0 +1,10 @@ +1 3 +Mg 10.00 0.210950 -19.419008 2.871331 0.000000 0.000000 +1 + 0.141547 40.316626 +1 + 0.105469 -10.891113 +3 +2 0 2.0 1 +2 1 6.0 1 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input new file mode 100644 index 000000000..cbcf77b5b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Mg_q2/Mg.hgh b/pseudo-and-pao/GTH_LDA/Mg_q2/Mg.hgh new file mode 100644 index 000000000..b5185d96f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q2/Mg.hgh @@ -0,0 +1,9 @@ +1 3 +Mg 2.00 0.651812 -2.864297 0.000000 0.000000 0.000000 +2 + 0.556478 2.970957 -0.515084 + 1.329941 +1 + 0.677569 1.049881 +1 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input new file mode 100644 index 000000000..a4d2b9bd2 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mn +%endblock + +%block Mn +Atom.PseudopotentialFile Mn.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh b/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh new file mode 100644 index 000000000..ad1993550 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh @@ -0,0 +1,15 @@ +2 3 +Mn 15.00 0.365000 6.748683 -0.576569 0.000000 0.000000 +2 + 0.280753 9.379532 2.159297 + -5.575280 +2 + 0.254536 0.371176 1.787103 + -4.229057 +1 + 0.221422 -12.115385 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 5.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input new file mode 100644 index 000000000..cfc360976 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mn +%endblock + +%block Mn +Atom.PseudopotentialFile Mn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.002 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Mn_q7/Mn.hgh b/pseudo-and-pao/GTH_LDA/Mn_q7/Mn.hgh new file mode 100644 index 000000000..b2db4876f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q7/Mn.hgh @@ -0,0 +1,14 @@ +2 3 +Mn 7.00 0.640000 0.000000 0.000000 0.000000 0.000000 +3 + 0.481246 2.799031 -0.962863 0.625950 + 2.486101 -1.616195 + 2.565630 +2 + 0.669304 1.368776 -0.133857 + 0.316763 +1 + 0.327763 -7.995418 +2 +3 2 5.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input new file mode 100644 index 000000000..f10869ac0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mo +%endblock + +%block Mo +Atom.PseudopotentialFile Mo.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh b/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh new file mode 100644 index 000000000..19aea8db3 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh @@ -0,0 +1,16 @@ +2 3 +Mo 14.00 0.430000 16.237452 1.496536 0.000000 0.000000 +2 + 0.376255 3.362426 2.048528 + -5.289276 +2 + 0.361734 -0.379571 1.718923 + -4.067713 +2 + 0.525828 -1.543211 -0.473760 + 1.074388 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 5.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input new file mode 100644 index 000000000..2e8d38277 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mo +%endblock + +%block Mo +Atom.PseudopotentialFile Mo.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Mo_q6/Mo.hgh b/pseudo-and-pao/GTH_LDA/Mo_q6/Mo.hgh new file mode 100644 index 000000000..1251c668f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q6/Mo.hgh @@ -0,0 +1,14 @@ +2 3 +Mo 6.00 0.699000 7.995868 0.000000 0.000000 0.000000 +2 + 0.678126 1.289607 -0.386568 + 0.998113 +2 + 0.800771 0.301412 -0.313389 + 0.741615 +2 + 0.453384 -2.809708 3.007755 + -6.820946 +2 +4 2 5.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input new file mode 100644 index 000000000..616da6124 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 N +%endblock + +%block N +Atom.PseudopotentialFile N.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/N_q5/N.hgh b/pseudo-and-pao/GTH_LDA/N_q5/N.hgh new file mode 100644 index 000000000..7d136e8a5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/N_q5/N.hgh @@ -0,0 +1,9 @@ +1 3 +N 5.00 0.289179 -12.234820 1.766407 0.000000 0.000000 +1 + 0.256605 13.552243 +0 + 0.270134 +2 +2 0 2.0 0 +2 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input new file mode 100644 index 000000000..b56e2ccc6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Na_q1/Na.hgh b/pseudo-and-pao/GTH_LDA/Na_q1/Na.hgh new file mode 100644 index 000000000..24246309a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q1/Na.hgh @@ -0,0 +1,9 @@ +1 3 +Na 1.00 0.885509 -1.238867 0.000000 0.000000 0.000000 +2 + 0.661104 1.847271 -0.225409 + 0.582004 +1 + 0.857119 0.471133 +1 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input new file mode 100644 index 000000000..d7d520f79 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh b/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh new file mode 100644 index 000000000..c30a34cda --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh @@ -0,0 +1,10 @@ +1 3 +Na 9.00 0.246318 -7.545593 1.125997 0.000000 0.000000 +1 + 0.141251 36.556987 +1 + 0.139668 -10.392083 +3 +2 0 2.0 1 +2 1 6.0 1 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input new file mode 100644 index 000000000..1df0a9bce --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Nb +%endblock + +%block Nb +Atom.PseudopotentialFile Nb.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh b/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh new file mode 100644 index 000000000..8fb516531 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh @@ -0,0 +1,16 @@ +2 3 +Nb 13.00 0.460000 13.505394 0.752434 0.000000 0.000000 +2 + 0.393708 3.222025 1.781317 + -4.599342 +2 + 0.403626 -0.822037 0.949685 + -2.247366 +2 + 0.513644 -1.489848 -0.363269 + 0.823817 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 4.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input new file mode 100644 index 000000000..7353dd130 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Nb +%endblock + +%block Nb +Atom.PseudopotentialFile Nb.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Nb_q5/Nb.hgh b/pseudo-and-pao/GTH_LDA/Nb_q5/Nb.hgh new file mode 100644 index 000000000..df161fbfa --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q5/Nb.hgh @@ -0,0 +1,14 @@ +2 3 +Nb 5.00 0.724000 4.021058 0.000000 0.000000 0.000000 +2 + 0.699708 1.532651 -0.553164 + 1.428264 +2 + 0.846672 0.609675 -0.252189 + 0.596788 +2 + 0.516072 -2.696830 0.747410 + -1.694967 +2 +4 2 4.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input new file mode 100644 index 000000000..470fd238f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ne +%endblock + +%block Ne +Atom.PseudopotentialFile Ne.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ne_q8/Ne.hgh b/pseudo-and-pao/GTH_LDA/Ne_q8/Ne.hgh new file mode 100644 index 000000000..0806863df --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ne_q8/Ne.hgh @@ -0,0 +1,10 @@ +1 3 +Ne 8.00 0.190000 -27.692852 4.005906 0.000000 0.000000 +2 + 0.179488 28.506098 0.416828 + -1.076245 +1 + 0.214913 -0.000090 +2 +2 0 2.0 0 +2 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input new file mode 100644 index 000000000..4e71f140a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ni +%endblock + +%block Ni +Atom.PseudopotentialFile Ni.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ni_q10/Ni.hgh b/pseudo-and-pao/GTH_LDA/Ni_q10/Ni.hgh new file mode 100644 index 000000000..c12b87a44 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q10/Ni.hgh @@ -0,0 +1,14 @@ +2 3 +Ni 10.00 0.560000 0.000000 0.000000 0.000000 0.000000 +3 + 0.425399 3.619651 -1.196351 0.746222 + 3.088965 -1.926736 + 3.058598 +2 + 0.584081 1.742220 -0.163259 + 0.386341 +1 + 0.278113 -11.608428 +2 +3 2 8.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input new file mode 100644 index 000000000..e98b8e360 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 +General.SCFMixing 0.2 + +%block SpeciesLabels +1 Ni +%endblock + +%block Ni +Atom.PseudopotentialFile Ni.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh b/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh new file mode 100644 index 000000000..320ed444b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh @@ -0,0 +1,15 @@ +2 3 +Ni 18.00 0.350000 3.610311 0.449638 0.000000 0.000000 +2 + 0.245105 12.161131 3.516254 + -9.078929 +2 + 0.234741 -0.820624 2.547747 + -6.029071 +1 + 0.214949 -13.395062 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 8.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input new file mode 100644 index 000000000..6ad0f4360 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 O +%endblock + +%block O +Atom.PseudopotentialFile O.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/O_q6/O.hgh b/pseudo-and-pao/GTH_LDA/O_q6/O.hgh new file mode 100644 index 000000000..721cecb14 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/O_q6/O.hgh @@ -0,0 +1,9 @@ +1 3 +O 6.00 0.247621 -16.580318 2.395701 0.000000 0.000000 +1 + 0.221786 18.266917 +0 + 0.256829 +2 +2 0 2.0 0 +2 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input new file mode 100644 index 000000000..d4f527317 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh b/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh new file mode 100644 index 000000000..347e80266 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh @@ -0,0 +1,17 @@ +2 3 +Os 16.00 0.520000 5.613073 0.921955 0.000000 0.000000 +3 + 0.410578 2.785758 2.591851 0.548220 + -6.692130 -1.415499 + 2.247034 +2 + 0.422395 -0.590005 1.275474 + -3.018323 +2 + 0.380252 0.880133 2.527968 + -5.732892 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input new file mode 100644 index 000000000..1ef9ad2ae --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Os_q8/Os.hgh b/pseudo-and-pao/GTH_LDA/Os_q8/Os.hgh new file mode 100644 index 000000000..1addcf54f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q8/Os.hgh @@ -0,0 +1,14 @@ +2 3 +Os 8.00 0.667000 9.440459 0.000000 0.000000 0.000000 +2 + 0.510307 2.402367 -1.179984 + 3.046706 +2 + 0.717553 0.499523 -0.445094 + 1.053284 +2 + 0.487586 -4.142035 0.734681 + -1.666100 +2 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input new file mode 100644 index 000000000..0ba3f5455 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 P +%endblock + +%block P +Atom.PseudopotentialFile P.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/P_q5/P.hgh b/pseudo-and-pao/GTH_LDA/P_q5/P.hgh new file mode 100644 index 000000000..2b5a60a82 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/P_q5/P.hgh @@ -0,0 +1,10 @@ +1 3 +P 5.00 0.430000 -6.654220 0.000000 0.000000 0.000000 +2 + 0.389803 6.842136 -1.493691 + 3.856693 +1 + 0.440796 3.282606 +2 +3 0 2.0 0 +3 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input new file mode 100644 index 000000000..07bb552cb --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Pb +%endblock + +%block Pb +Atom.PseudopotentialFile Pb.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.003 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Pb_q4/Pb.hgh b/pseudo-and-pao/GTH_LDA/Pb_q4/Pb.hgh new file mode 100644 index 000000000..e1bdee132 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pb_q4/Pb.hgh @@ -0,0 +1,14 @@ +2 3 +Pb 4.00 0.617500 0.753143 0.000000 0.000000 0.000000 +3 + 0.705259 1.979927 0.063889 -0.196659 + -0.164960 0.507770 + -0.806060 +2 + 0.846641 0.864420 0.228601 + -0.540969 +1 + 0.971939 0.374967 +2 +6 0 2.0 0 +6 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input new file mode 100644 index 000000000..32eade18f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Pd_q10/Pd.hgh b/pseudo-and-pao/GTH_LDA/Pd_q10/Pd.hgh new file mode 100644 index 000000000..8c23eef16 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q10/Pd.hgh @@ -0,0 +1,14 @@ +2 3 +Pd 10.00 0.596000 5.209665 0.000000 0.000000 0.000000 +2 + 0.582204 2.411076 -0.898114 + 2.318920 +2 + 0.688787 1.227253 -0.320322 + 0.758021 +2 + 0.442835 -4.377131 -0.182235 + 0.413271 +2 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input new file mode 100644 index 000000000..b6fa43000 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.dE_large_radius_semicore_hgh 0.00003 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh b/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh new file mode 100644 index 000000000..db7198403 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh @@ -0,0 +1,16 @@ +2 3 +Pd 18.00 0.410000 15.720259 0.140765 0.000000 0.000000 +2 + 0.342151 5.177686 2.266787 + -5.852819 +2 + 0.343111 -0.372561 1.377064 + -3.258728 +2 + 0.494916 -1.608273 -0.637895 + 1.446609 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input new file mode 100644 index 000000000..2fef66405 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Po +%endblock + +%block Po +Atom.PseudopotentialFile Po.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.002 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Po_q6/Po.hgh b/pseudo-and-pao/GTH_LDA/Po_q6/Po.hgh new file mode 100644 index 000000000..2a4ab72cd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Po_q6/Po.hgh @@ -0,0 +1,14 @@ +2 3 +Po 6.00 0.592500 10.411731 0.000000 0.000000 0.000000 +3 + 0.647950 1.144203 0.284994 -0.082802 + -0.735851 0.213793 + -0.339386 +2 + 0.748947 0.594562 0.149421 + -0.353595 +1 + 0.880468 0.433232 +2 +6 0 2.0 0 +6 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input new file mode 100644 index 000000000..39de9a64e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.015 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Pt_q10/Pt.hgh b/pseudo-and-pao/GTH_LDA/Pt_q10/Pt.hgh new file mode 100644 index 000000000..2eac89b29 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q10/Pt.hgh @@ -0,0 +1,14 @@ +2 3 +Pt 10.00 0.616000 11.027417 0.000000 0.000000 0.000000 +2 + 0.520132 2.447430 -1.022607 + 2.640360 +2 + 0.658976 0.408453 -0.696287 + 1.647716 +2 + 0.451243 -4.552295 0.927069 + -2.102396 +2 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input new file mode 100644 index 000000000..273308265 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh b/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh new file mode 100644 index 000000000..7998d3a7c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh @@ -0,0 +1,17 @@ +2 3 +Pt 18.00 0.500000 5.445832 1.156382 0.000000 0.000000 +3 + 0.409942 2.994366 2.884897 1.035209 + -7.448772 -2.672899 + 4.243095 +2 + 0.398652 -0.225181 1.596063 + -3.776974 +2 + 0.367964 0.632067 2.537907 + -5.755431 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/README.md b/pseudo-and-pao/GTH_LDA/README.md new file mode 100644 index 000000000..94092fc36 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/README.md @@ -0,0 +1,9 @@ +This directory contains GTH/HGH pseudopotentials for the LDA XC functional +based on the data distributed with CP2K (which in turn tabulates the results in +Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005) + +Note that these are not tested by the CONQUEST developers, and should be treated +with care. In particular, PAO generation is at present in beta phase. + +Please note that at present you should not use the Ba_q2 or Ta_q5 directories +(the PAO solver does not converge for these two configurations). diff --git a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input new file mode 100644 index 000000000..4ffc175d5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input @@ -0,0 +1,32 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.02 + +%block SpeciesLabels +1 Rb +%endblock + +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block +%block Rb +Atom.PseudopotentialFile Rb.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 3 +Atom.BasisBlock RbBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block RbBlock +# n, l, number of zetas +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +12.7 8.2 +12.7 +12.7 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Rb_q1/Rb.hgh b/pseudo-and-pao/GTH_LDA/Rb_q1/Rb.hgh new file mode 100644 index 000000000..61387ca8f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q1/Rb.hgh @@ -0,0 +1,13 @@ +2 3 +Rb 1.00 1.096207 0.847333 -0.748120 0.000000 0.000000 +3 + 0.955699 0.887460 -0.349765 -0.001647 + 0.903088 0.004252 + -0.006750 +2 + 1.156681 0.461734 -0.142034 + 0.336113 +1 + 0.664323 -1.362938 +1 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input new file mode 100644 index 000000000..bfe7ed339 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input @@ -0,0 +1,36 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Rb +%endblock + +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block +%block Rb +Atom.PseudopotentialFile Rb.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock RbBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block RbBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +6.7 +8.6 +12.7 6.4 +12.7 +12.7 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh b/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh new file mode 100644 index 000000000..da4256253 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh @@ -0,0 +1,14 @@ +2 3 +Rb 9.00 0.490000 4.504151 -0.741018 0.000000 0.000000 +2 + 0.282301 9.536329 -3.674157 + 9.486634 +2 + 0.301886 2.209592 -2.313715 + 5.475249 +1 + 0.514895 0.449376 +3 +4 0 2.0 1 +4 1 6.0 1 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input new file mode 100644 index 000000000..0e27da9e8 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh b/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh new file mode 100644 index 000000000..ab2b5e9fe --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh @@ -0,0 +1,17 @@ +2 3 +Re 15.00 0.530000 5.592660 0.943957 0.000000 0.000000 +3 + 0.403252 2.760720 2.477321 0.211949 + -6.396415 -0.547249 + 0.868732 +2 + 0.440951 -0.900546 1.061180 + -2.511211 +2 + 0.390395 0.875251 2.501356 + -5.672543 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input new file mode 100644 index 000000000..4e481945f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Re_q7/Re.hgh b/pseudo-and-pao/GTH_LDA/Re_q7/Re.hgh new file mode 100644 index 000000000..b98ad4408 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q7/Re.hgh @@ -0,0 +1,14 @@ +2 3 +Re 7.00 0.693000 8.180816 0.000000 0.000000 0.000000 +2 + 0.509816 2.269379 -1.366594 + 3.528529 +2 + 0.745839 0.496693 -0.391234 + 0.925829 +2 + 0.500954 -3.689630 0.835441 + -1.894601 +2 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input new file mode 100644 index 000000000..9507f9a83 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh b/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh new file mode 100644 index 000000000..80658fe42 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh @@ -0,0 +1,16 @@ +2 3 +Rh 17.00 0.420000 15.225012 0.415911 0.000000 0.000000 +2 + 0.350052 4.715292 2.248470 + -5.805525 +2 + 0.350253 -0.504694 1.425369 + -3.373040 +2 + 0.496950 -1.685594 -0.611921 + 1.387707 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input new file mode 100644 index 000000000..990fea004 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Rh_q9/Rh.hgh b/pseudo-and-pao/GTH_LDA/Rh_q9/Rh.hgh new file mode 100644 index 000000000..52a2857bd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q9/Rh.hgh @@ -0,0 +1,14 @@ +2 3 +Rh 9.00 0.621429 5.397962 0.000000 0.000000 0.000000 +2 + 0.598079 2.242111 -0.833310 + 2.151597 +2 + 0.709586 1.155278 -0.297852 + 0.704846 +2 + 0.369207 -1.053058 4.817013 + -10.923960 +2 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input new file mode 100644 index 000000000..23868d5f6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Rn +%endblock + +%block Rn +Atom.PseudopotentialFile Rn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.003 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh b/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh new file mode 100644 index 000000000..cf2102490 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh @@ -0,0 +1,14 @@ +2 3 +Rn 8.00 0.57000000 14.62918461 0.00000000 0.00000000 0.00000000 + 3 + 0.61518195 0.98183224 0.40238854 -0.02938821 + -1.03896274 0.07588004 + -0.12045584 + 2 + 0.67669721 0.61227859 0.14541822 + -0.34412231 + 1 + 0.78833715 0.55774596 +2 +6 0 2.0 0 +6 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input new file mode 100644 index 000000000..7e0603276 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh b/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh new file mode 100644 index 000000000..ca335fa6c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh @@ -0,0 +1,16 @@ +2 3 +Ru 16.00 0.430000 13.582571 0.596227 0.000000 0.000000 +2 + 0.364084 4.480632 2.040551 + -5.268679 +2 + 0.364053 -0.320372 1.292965 + -3.059714 +2 + 0.495850 -1.597870 -0.513935 + 1.165495 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input new file mode 100644 index 000000000..4d4e43bc4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ru_q8/Ru.hgh b/pseudo-and-pao/GTH_LDA/Ru_q8/Ru.hgh new file mode 100644 index 000000000..ee7b1501c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q8/Ru.hgh @@ -0,0 +1,14 @@ +2 3 +Ru 8.00 0.647214 8.687723 0.000000 0.000000 0.000000 +2 + 0.625656 1.637866 -0.514849 + 1.329335 +2 + 0.746425 0.639012 -0.274834 + 0.650376 +2 + 0.440358 -4.883365 1.350985 + -3.063746 +2 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input new file mode 100644 index 000000000..dd5eb751d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 S +%endblock + +%block S +Atom.PseudopotentialFile S.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/S_q6/S.hgh b/pseudo-and-pao/GTH_LDA/S_q6/S.hgh new file mode 100644 index 000000000..bef8c7bca --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/S_q6/S.hgh @@ -0,0 +1,10 @@ +1 3 +S 6.00 0.420000 -6.554492 0.000000 0.000000 0.000000 +2 + 0.361757 7.905303 -1.731881 + 4.471698 +1 + 0.405285 3.866579 +2 +3 0 2.0 0 +3 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input new file mode 100644 index 000000000..931f592d2 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Sb +%endblock + +%block Sb +Atom.PseudopotentialFile Sb.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Sb_q5/Sb.hgh b/pseudo-and-pao/GTH_LDA/Sb_q5/Sb.hgh new file mode 100644 index 000000000..9c587c23a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sb_q5/Sb.hgh @@ -0,0 +1,14 @@ +2 3 +Sb 5.00 0.590000 6.680228 0.000000 0.000000 0.000000 +3 + 0.597684 1.951477 -0.014538 -0.191918 + 0.037537 0.495531 + -0.786631 +2 + 0.672122 0.970313 0.197230 + -0.466731 +1 + 0.856557 0.300103 +2 +5 0 2.0 0 +5 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input new file mode 100644 index 000000000..45d0d4e87 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Sc +%endblock + +%block Sc +Atom.PseudopotentialFile Sc.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh b/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh new file mode 100644 index 000000000..1966b709e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh @@ -0,0 +1,15 @@ +2 3 +Sc 11.00 0.385000 7.425036 -0.489852 0.000000 0.000000 +2 + 0.359707 6.119585 0.992821 + -2.563453 +2 + 0.243234 6.376618 2.542399 + -6.016415 +1 + 0.252945 -8.020892 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 1.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input new file mode 100644 index 000000000..d00a1df4c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Sc +%endblock + +%block Sc +Atom.PseudopotentialFile Sc.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Sc_q3/Sc.hgh b/pseudo-and-pao/GTH_LDA/Sc_q3/Sc.hgh new file mode 100644 index 000000000..34ad86dca --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q3/Sc.hgh @@ -0,0 +1,14 @@ +2 3 +Sc 3.00 0.750000 0.000000 0.000000 0.000000 0.000000 +3 + 0.597079 1.835768 -0.671695 0.346074 + 1.734309 -0.893560 + 1.418483 +2 + 0.847994 0.784127 -0.104264 + 0.246733 +1 + 0.454653 -3.859241 +2 +3 2 1.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input new file mode 100644 index 000000000..41170aad9 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Se +%endblock + +%block Se +Atom.PseudopotentialFile Se.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.01 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Se_q6/Se.hgh b/pseudo-and-pao/GTH_LDA/Se_q6/Se.hgh new file mode 100644 index 000000000..250fe56b5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Se_q6/Se.hgh @@ -0,0 +1,14 @@ +2 3 +Se 6.00 0.510000 0.000000 0.000000 0.000000 0.000000 +3 + 0.432531 5.145131 -0.794740 -0.334051 + 2.052009 0.862517 + -1.369203 +2 + 0.472473 2.858806 0.249604 + -0.590670 +1 + 0.613420 0.434829 +2 +4 0 2.0 0 +4 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input new file mode 100644 index 000000000..35912ade0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Si +%endblock + +%block Si +Atom.PseudopotentialFile Si.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Si_q4/Si.hgh b/pseudo-and-pao/GTH_LDA/Si_q4/Si.hgh new file mode 100644 index 000000000..dd53a990d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Si_q4/Si.hgh @@ -0,0 +1,10 @@ +1 3 +Si 4.00 0.440000 -7.336103 0.000000 0.000000 0.000000 +2 + 0.422738 5.906928 -1.261894 + 3.258196 +1 + 0.484278 2.727013 +2 +3 0 2.0 0 +3 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input new file mode 100644 index 000000000..30d7696a2 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Sn +%endblock + +%block Sn +Atom.PseudopotentialFile Sn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Sn_q4/Sn.hgh b/pseudo-and-pao/GTH_LDA/Sn_q4/Sn.hgh new file mode 100644 index 000000000..0bfac7ad4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sn_q4/Sn.hgh @@ -0,0 +1,14 @@ +2 3 +Sn 4.00 0.605000 4.610912 0.000000 0.000000 0.000000 +3 + 0.663544 1.648791 0.054986 -0.140663 + -0.141974 0.363190 + -0.576546 +2 + 0.745865 0.769355 0.188077 + -0.445070 +1 + 0.944459 0.225115 +2 +5 0 2.0 0 +5 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input new file mode 100644 index 000000000..936b38ca6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input @@ -0,0 +1,35 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Sr +%endblock + +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block +%block Sr +Atom.PseudopotentialFile Sr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock SrBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block SrBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +6.1 +7.3 +10.8 5.8 +10.8 +10.8 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh b/pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh new file mode 100644 index 000000000..880b5f337 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh @@ -0,0 +1,14 @@ +2 3 +Sr 10.00 0.480000 5.571455 -1.079963 0.000000 0.000000 +2 + 0.275441 9.995135 -3.616080 + 9.336679 +2 + 0.302243 3.169126 -1.711113 + 4.049231 +1 + 0.502045 0.438728 +3 +4 0 2.0 1 +4 1 6.0 1 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input new file mode 100644 index 000000000..d33cd63fd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input @@ -0,0 +1,32 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Sr +%endblock + +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block +%block Sr +Atom.PseudopotentialFile Sr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 3 +Atom.BasisBlock SrBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block SrBlock +# n, l, number of zetas +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +10.9 7.5 +10.9 +10.9 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Sr_q2/Sr.hgh b/pseudo-and-pao/GTH_LDA/Sr_q2/Sr.hgh new file mode 100644 index 000000000..2a10d0af7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sr_q2/Sr.hgh @@ -0,0 +1,13 @@ +2 3 +Sr 2.00 1.010000 0.684749 -0.062125 0.000000 0.000000 +3 + 0.837564 1.200395 -0.358900 -0.077061 + 0.926675 0.198972 + -0.315858 +2 + 1.174178 0.439983 -0.007719 + 0.018267 +1 + 0.743175 -1.386990 +1 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input new file mode 100644 index 000000000..a27a767fb --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ta +%endblock + +%block Ta +Atom.PseudopotentialFile Ta.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh b/pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh new file mode 100644 index 000000000..9aad991f6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh @@ -0,0 +1,17 @@ +2 3 +Ta 13.00 0.550000 4.546236 0.779422 0.000000 0.000000 +3 + 0.421853 2.708136 2.242829 0.231206 + -5.790959 -0.596972 + 0.947663 +2 + 0.461345 -0.724853 0.936098 + -2.215211 +2 + 0.410994 1.348495 2.375420 + -5.386947 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 3.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input new file mode 100644 index 000000000..993d11c55 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Tc +%endblock + +%block Tc +Atom.PseudopotentialFile Tc.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh b/pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh new file mode 100644 index 000000000..5b7926cc1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh @@ -0,0 +1,16 @@ +2 3 +Tc 15.00 0.430000 14.910011 1.046381 0.000000 0.000000 +2 + 0.369721 3.917408 2.040442 + -5.268399 +2 + 0.357772 -0.270000 1.579497 + -3.737771 +2 + 0.510487 -1.586709 -0.499301 + 1.132307 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 5.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input new file mode 100644 index 000000000..136303a48 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Tc +%endblock + +%block Tc +Atom.PseudopotentialFile Tc.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Tc_q7/Tc.hgh b/pseudo-and-pao/GTH_LDA/Tc_q7/Tc.hgh new file mode 100644 index 000000000..a4fc70b1c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tc_q7/Tc.hgh @@ -0,0 +1,14 @@ +2 3 +Tc 7.00 0.673000 13.315381 0.000000 0.000000 0.000000 +2 + 0.677612 0.819218 -0.134958 + 0.348460 +2 + 0.784275 0.028673 -0.278209 + 0.658363 +2 + 0.519890 -5.984224 -0.318294 + 0.721822 +2 +4 2 5.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input new file mode 100644 index 000000000..f4d8c8b5c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Te +%endblock + +%block Te +Atom.PseudopotentialFile Te.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Te_q6/Te.hgh b/pseudo-and-pao/GTH_LDA/Te_q6/Te.hgh new file mode 100644 index 000000000..ba719658a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Te_q6/Te.hgh @@ -0,0 +1,14 @@ +2 3 +Te 6.00 0.575000 9.387085 0.000000 0.000000 0.000000 +3 + 0.556456 2.046890 0.011360 -0.214971 + -0.029333 0.555053 + -0.881119 +2 + 0.615262 1.033478 0.203332 + -0.481172 +1 + 0.805101 0.317411 +2 +5 0 2.0 0 +5 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input new file mode 100644 index 000000000..1acd772e5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ti +%endblock + +%block Ti +Atom.PseudopotentialFile Ti.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh b/pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh new file mode 100644 index 000000000..13bb970b7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh @@ -0,0 +1,15 @@ +2 3 +Ti 12.00 0.380000 7.548789 -0.588377 0.000000 0.000000 +2 + 0.334235 6.925740 1.216893 + -3.142005 +2 + 0.242416 5.079086 2.655593 + -6.284281 +1 + 0.242948 -9.125896 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 2.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input new file mode 100644 index 000000000..212de993a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Ti +%endblock + +%block Ti +Atom.PseudopotentialFile Ti.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ti_q4/Ti.hgh b/pseudo-and-pao/GTH_LDA/Ti_q4/Ti.hgh new file mode 100644 index 000000000..a88eaf7f9 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ti_q4/Ti.hgh @@ -0,0 +1,14 @@ +2 3 +Ti 4.00 0.720000 0.000000 0.000000 0.000000 0.000000 +3 + 0.528411 1.866613 -0.557800 0.892503 + 1.440233 -2.304432 + 3.658172 +2 + 0.791146 0.967916 -0.110160 + 0.260687 +1 + 0.408712 -4.826456 +2 +3 2 2.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input new file mode 100644 index 000000000..02d7d9dd9 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Tl +%endblock + +%block Tl +Atom.PseudopotentialFile Tl.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh b/pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh new file mode 100644 index 000000000..6c6192e09 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh @@ -0,0 +1,15 @@ +2 3 +Tl 13.00 0.550000 7.301886 0.000000 0.000000 0.000000 +2 + 0.502423 3.326560 -1.681413 + 4.341390 +2 + 0.572016 1.272807 -1.264438 + 2.992206 +2 + 0.393185 -3.200652 1.326534 + -3.008296 +3 +5 2 10.0 1 +6 0 2.0 0 +6 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input new file mode 100644 index 000000000..24f410d5d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Tl +%endblock + +%block Tl +Atom.PseudopotentialFile Tl.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0025 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Tl_q3/Tl.hgh b/pseudo-and-pao/GTH_LDA/Tl_q3/Tl.hgh new file mode 100644 index 000000000..6e44e843c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Tl_q3/Tl.hgh @@ -0,0 +1,14 @@ +2 3 +Tl 3.00 0.630000 -1.235846 0.000000 0.000000 0.000000 +3 + 0.754005 1.875766 0.117615 -0.190627 + -0.303680 0.492196 + -0.781337 +2 + 0.903742 0.759668 0.247935 + -0.586721 +1 + 1.063512 0.247614 +2 +6 0 2.0 0 +6 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input new file mode 100644 index 000000000..8dbdf49f4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 V +%endblock + +%block V +Atom.PseudopotentialFile V.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/V_q13/V.hgh b/pseudo-and-pao/GTH_LDA/V_q13/V.hgh new file mode 100644 index 000000000..861ea4d6d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q13/V.hgh @@ -0,0 +1,15 @@ +2 3 +V 13.00 0.375000 4.941291 -0.096443 0.000000 0.000000 +2 + 0.326651 7.659390 1.507454 + -3.892229 +2 + 0.246407 4.256230 2.510620 + -5.941212 +1 + 0.240791 -8.828518 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 3.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input new file mode 100644 index 000000000..2c7ed7dfa --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 V +%endblock + +%block V +Atom.PseudopotentialFile V.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/V_q5/V.hgh b/pseudo-and-pao/GTH_LDA/V_q5/V.hgh new file mode 100644 index 000000000..d3a8ebe4b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q5/V.hgh @@ -0,0 +1,14 @@ +2 3 +V 5.00 0.690000 0.000000 0.000000 0.000000 0.000000 +3 + 0.514704 2.208670 -0.734613 0.750559 + 1.896763 -1.937936 + 3.076377 +2 + 0.743504 1.115751 -0.121131 + 0.286649 +1 + 0.374890 -5.841633 +2 +3 2 3.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input new file mode 100644 index 000000000..2df46a986 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 W +%endblock + +%block W +Atom.PseudopotentialFile W.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/W_q14/W.hgh b/pseudo-and-pao/GTH_LDA/W_q14/W.hgh new file mode 100644 index 000000000..ae18e8a49 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q14/W.hgh @@ -0,0 +1,17 @@ +2 3 +W 14.00 0.540000 4.800251 0.901544 0.000000 0.000000 +3 + 0.418570 2.692204 2.332557 0.297239 + -6.022638 -0.767467 + 1.218316 +2 + 0.449555 -0.702084 1.036024 + -2.451680 +2 + 0.399602 1.177436 2.448917 + -5.553621 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 4.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input new file mode 100644 index 000000000..be3c29cf5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 W +%endblock + +%block W +Atom.PseudopotentialFile W.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.012 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/W_q6/W.hgh b/pseudo-and-pao/GTH_LDA/W_q6/W.hgh new file mode 100644 index 000000000..640e6b21f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q6/W.hgh @@ -0,0 +1,14 @@ +2 3 +W 6.00 0.719000 4.058450 0.000000 0.000000 0.000000 +2 + 0.582463 2.161166 -1.061778 + 2.741500 +2 + 0.742307 0.600973 -0.549326 + 1.299943 +2 + 0.534959 -2.517063 0.347977 + -0.789137 +2 +5 2 4.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input new file mode 100644 index 000000000..4350d750b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Xe +%endblock + +%block Xe +Atom.PseudopotentialFile Xe.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Xe_q8/Xe.hgh b/pseudo-and-pao/GTH_LDA/Xe_q8/Xe.hgh new file mode 100644 index 000000000..8f8563b04 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Xe_q8/Xe.hgh @@ -0,0 +1,14 @@ +2 3 +Xe 8.00 0.560000 12.734280 0.000000 0.000000 0.000000 +3 + 0.507371 2.236451 0.156295 -0.276303 + -0.403551 0.713412 + -1.132507 +2 + 0.541024 1.130043 0.318101 + -0.752764 +1 + 0.729821 0.280131 +2 +5 0 2.0 0 +5 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input new file mode 100644 index 000000000..a5b5923c7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Y +%endblock + +%block Y +Atom.PseudopotentialFile Y.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh b/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh new file mode 100644 index 000000000..80c535ea5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh @@ -0,0 +1,16 @@ +2 3 +Y 11.00 0.475000 6.892621 -1.448411 0.000000 0.000000 +2 + 0.259296 11.068494 -4.058746 + 10.479636 +2 + 0.288511 3.019075 -1.809679 + 4.282482 +2 + 0.503642 0.339919 -0.007956 + 0.018043 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 1.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input new file mode 100644 index 000000000..060229515 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SCFMixing 0.25 +General.SolverStep 0.02 +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Y +%endblock + +%block Y +Atom.PseudopotentialFile Y.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.010 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Y.hgh b/pseudo-and-pao/GTH_LDA/Y_q3/Y.hgh new file mode 100644 index 000000000..304c058a9 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Y.hgh @@ -0,0 +1,15 @@ +2 3 +Y 3.00 0.900000 -0.343891 0.000000 0.000000 0.000000 +3 + 0.782457 1.520655 -0.574893 -0.046115 + 1.484368 0.119067 + -0.189013 +2 + 0.949864 0.780950 -0.155821 + 0.368739 +2 + 0.653851 -1.256930 0.033234 + -0.075368 +2 +4 2 1.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input new file mode 100644 index 000000000..37cd33199 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Zn +%endblock + +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Zn_q12/Zn.hgh b/pseudo-and-pao/GTH_LDA/Zn_q12/Zn.hgh new file mode 100644 index 000000000..3ebb613ce --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q12/Zn.hgh @@ -0,0 +1,14 @@ +2 3 +Zn 12.00 0.510000 0.000000 0.000000 0.000000 0.000000 +3 + 0.400866 4.278710 -1.404864 0.695223 + 3.627342 -1.795058 + 2.849567 +2 + 0.539618 2.023884 -0.182444 + 0.431742 +1 + 0.252151 -14.338368 +2 +3 2 10.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input new file mode 100644 index 000000000..e4d5e1cd4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 4e-5 + +%block SpeciesLabels +1 Zn +%endblock + +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.003 +Atom.dE_large_radius 0.0005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Zn_q2/Zn.hgh b/pseudo-and-pao/GTH_LDA/Zn_q2/Zn.hgh new file mode 100644 index 000000000..d31115b6e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q2/Zn.hgh @@ -0,0 +1,13 @@ +2 3 +Zn 2.00 0.570000 0.000000 0.000000 0.000000 0.000000 +3 + 0.640712 2.088557 0.084536 -0.229658 + -0.218270 0.592974 + -0.941317 +2 + 0.967605 0.163546 0.095962 + -0.227086 +1 + 1.330352 0.010486 +1 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input new file mode 100644 index 000000000..2bf94a613 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zn +%endblock + +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh b/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh new file mode 100644 index 000000000..f8dc259b0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh @@ -0,0 +1,15 @@ +2 3 +Zn 20.00 0.340000 -0.621649 1.274223 0.000000 0.000000 +2 + 0.238928 0.308444 12.358778 + -15.955113 +2 + 0.239601 -9.437442 8.395964 + -9.934238 +1 + 0.206562 -14.032174 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 10.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat b/pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat new file mode 100644 index 000000000..129069706 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat @@ -0,0 +1,1241 @@ + 1.6666666666666667E-005 0.21515118113402909 + 1.6866666666666669E-005 0.21515118527848406 + 1.7069066666666666E-005 0.21515118952235743 + 1.7273895466666667E-005 0.21515119386805695 + 1.7481182212266665E-005 0.21515119831804899 + 1.7690956398813869E-005 0.21515120287485898 + 1.7903247875599635E-005 0.21515120754107350 + 1.8118086850106830E-005 0.21515121231934098 + 1.8335503892308114E-005 0.21515121721237429 + 1.8555529939015811E-005 0.21515122222295147 + 1.8778196298284002E-005 0.21515122735391773 + 1.9003534653863409E-005 0.21515123260818617 + 1.9231577069709769E-005 0.21515123798874117 + 1.9462355994546288E-005 0.21515124349863848 + 1.9695904266480844E-005 0.21515124914100725 + 1.9932255117678615E-005 0.21515125491905268 + 2.0171442179090757E-005 0.21515126083605721 + 2.0413499485239847E-005 0.21515126689538233 + 2.0658461479062725E-005 0.21515127310047041 + 2.0906363016811479E-005 0.21515127945484724 + 2.1157239373013216E-005 0.21515128596212366 + 2.1411126245489373E-005 0.21515129262599739 + 2.1668059760435248E-005 0.21515129945025505 + 2.1928076477560471E-005 0.21515130643877520 + 2.2191213395291195E-005 0.21515131359552953 + 2.2457507956034692E-005 0.21515132092458597 + 2.2726998051507107E-005 0.21515132843011026 + 2.2999722028125193E-005 0.21515133611636889 + 2.3275718692462696E-005 0.21515134398773111 + 2.3555027316772248E-005 0.21515135204867186 + 2.3837687644573514E-005 0.21515136030377405 + 2.4123739896308399E-005 0.21515136875773053 + 2.4413224775064099E-005 0.21515137741534851 + 2.4706183472364868E-005 0.21515138628155020 + 2.5002657674033247E-005 0.21515139536137673 + 2.5302689566121644E-005 0.21515140465999105 + 2.5606321840915103E-005 0.21515141418268099 + 2.5913597703006088E-005 0.21515142393486159 + 2.6224560875442161E-005 0.21515143392207889 + 2.6539255605947467E-005 0.21515144415001247 + 2.6857726673218839E-005 0.21515145462447899 + 2.7180019393297461E-005 0.21515146535143570 + 2.7506179626017034E-005 0.21515147633698378 + 2.7836253781529238E-005 0.21515148758737088 + 2.8170288826907588E-005 0.21515149910899603 + 2.8508332292830481E-005 0.21515151090841311 + 2.8850432280344444E-005 0.21515152299233373 + 2.9196637467708580E-005 0.21515153536763104 + 2.9546997117321085E-005 0.21515154804134487 + 2.9901561082728934E-005 0.21515156102068433 + 3.0260379815721685E-005 0.21515157431303300 + 3.0623504373510345E-005 0.21515158792595243 + 3.0990986425992470E-005 0.21515160186718635 + 3.1362878263104375E-005 0.21515161614466616 + 3.1739232802261628E-005 0.21515163076651428 + 3.2120103595888769E-005 0.21515164574104911 + 3.2505544839039439E-005 0.21515166107679046 + 3.2895611377107905E-005 0.21515167678246283 + 3.3290358713633207E-005 0.21515169286700170 + 3.3689843018196804E-005 0.21515170933955879 + 3.4094121134415164E-005 0.21515172620950593 + 3.4503250588028150E-005 0.21515174348644195 + 3.4917289595084490E-005 0.21515176118019688 + 3.5336297070225504E-005 0.21515177930083776 + 3.5760332635068209E-005 0.21515179785867544 + 3.6189456626689025E-005 0.21515181686426924 + 3.6623730106209300E-005 0.21515183632843321 + 3.7063214867483812E-005 0.21515185626224290 + 3.7507973445893614E-005 0.21515187667704072 + 3.7958069127244339E-005 0.21515189758444342 + 3.8413565956771268E-005 0.21515191899634764 + 3.8874528748252526E-005 0.21515194092493725 + 3.9341023093231552E-005 0.21515196338269063 + 3.9813115370350338E-005 0.21515198638238714 + 4.0290872754794543E-005 0.21515200993711503 + 4.0774363227852072E-005 0.21515203406027822 + 4.1263655586586301E-005 0.21515205876560434 + 4.1758819453625333E-005 0.21515208406715208 + 4.2259925287068838E-005 0.21515210997931972 + 4.2767044390513664E-005 0.21515213651685300 + 4.3280248923199835E-005 0.21515216369485393 + 4.3799611910278231E-005 0.21515219152878906 + 4.4325207253201573E-005 0.21515222003449824 + 4.4857109740239988E-005 0.21515224922820397 + 4.5395395057122861E-005 0.21515227912651982 + 4.5940139797808343E-005 0.21515230974646044 + 4.6491421475382040E-005 0.21515234110545201 + 4.7049318533086622E-005 0.21515237322134090 + 4.7613910355483664E-005 0.21515240611240424 + 4.8185277279749481E-005 0.21515243979736079 + 4.8763500607106476E-005 0.21515247429538098 + 4.9348662614391743E-005 0.21515250962609841 + 4.9940846565764450E-005 0.21515254580962001 + 5.0540136724553622E-005 0.21515258286653868 + 5.1146618365248262E-005 0.21515262081794428 + 5.1760377785631248E-005 0.21515265968543584 + 5.2381502319058824E-005 0.21515269949113394 + 5.3010080346887525E-005 0.21515274025769324 + 5.3646201311050174E-005 0.21515278200831525 + 5.4289955726782784E-005 0.21515282476676104 + 5.4941435195504181E-005 0.21515286855736665 + 5.5600732417850222E-005 0.21515291340505457 + 5.6267941206864429E-005 0.21515295933534961 + 5.6943156501346808E-005 0.21515300637439222 + 5.7626474379362967E-005 0.21515305454895464 + 5.8317992071915318E-005 0.21515310388645478 + 5.9017807976778312E-005 0.21515315441497290 + 5.9726021672499641E-005 0.21515320616326758 + 6.0442733932569641E-005 0.21515325916079053 + 6.1168046739760480E-005 0.21515331343770597 + 6.1902063300637604E-005 0.21515336902490492 + 6.2644888060245247E-005 0.21515342595402573 + 6.3396626716968199E-005 0.21515348425746936 + 6.4157386237571822E-005 0.21515354396841999 + 6.4927274872422685E-005 0.21515360512086240 + 6.5706402170891747E-005 0.21515366774960218 + 6.6494878996942457E-005 0.21515373189028500 + 6.7292817544905762E-005 0.21515379757941736 + 6.8100331355444631E-005 0.21515386485438673 + 6.8917535331709969E-005 0.21515393375348335 + 6.9744545755690492E-005 0.21515400431592221 + 7.0581480304758769E-005 0.21515407658186486 + 7.1428458068415889E-005 0.21515415059244267 + 7.2285599565236885E-005 0.21515422638977993 + 7.3153026760019719E-005 0.21515430401701785 + 7.4030863081139958E-005 0.21515438351833960 + 7.4919233438113639E-005 0.21515446493899484 + 7.5818264239370996E-005 0.21515454832532557 + 7.6728083410243449E-005 0.21515463372479263 + 7.7648820411166383E-005 0.21515472118600318 + 7.8580606256100372E-005 0.21515481075873813 + 7.9523573531173580E-005 0.21515490249397928 + 8.0477856413547672E-005 0.21515499644394007 + 8.1443590690510230E-005 0.21515509266209382 + 8.2420913778796364E-005 0.21515519120320614 + 8.3409964744141915E-005 0.21515529212336360 + 8.4410884321071625E-005 0.21515539548000803 + 8.5423814932924472E-005 0.21515550133196745 + 8.6448900712119577E-005 0.21515560973948991 + 8.7486287520665028E-005 0.21515572076427908 + 8.8536122970912987E-005 0.21515583446952760 + 8.9598556446563948E-005 0.21515595091995424 + 9.0673739123922728E-005 0.21515607018183988 + 9.1761823993409791E-005 0.21515619232306607 + 9.2862965881330720E-005 0.21515631741315294 + 9.3977321471906697E-005 0.21515644552329888 + 9.5105049329569568E-005 0.21515657672642183 + 9.6246309921524398E-005 0.21515671109720025 + 9.7401265640582689E-005 0.21515684871211563 + 9.8570080828269696E-005 0.21515698964949534 + 9.9752921798208907E-005 0.21515713398955860 + 1.0094995685978742E-004 0.21515728181446128 + 1.0216135634210488E-004 0.21515743320834235 + 1.0338729261821013E-004 0.21515758825737316 + 1.0462794012962866E-004 0.21515774704980492 + 1.0588347541118422E-004 0.21515790967601955 + 1.0715407711611842E-004 0.21515807622858155 + 1.0843992604151185E-004 0.21515824680228973 + 1.0974120515401000E-004 0.21515842149423198 + 1.1105809961585812E-004 0.21515860040384016 + 1.1239079681124840E-004 0.21515878363294688 + 1.1373948637298340E-004 0.21515897128584399 + 1.1510436020945920E-004 0.21515916346934053 + 1.1648561253197270E-004 0.21515936029282470 + 1.1788343988235637E-004 0.21515956186832552 + 1.1929804116094467E-004 0.21515976831057698 + 1.2072961765487598E-004 0.21515997973708362 + 1.2217837306673451E-004 0.21516019626818592 + 1.2364451354353529E-004 0.21516041802713079 + 1.2512824770605772E-004 0.21516064514014061 + 1.2662978667853043E-004 0.21516087773648501 + 1.2814934411867280E-004 0.21516111594855478 + 1.2968713624809689E-004 0.21516135991193744 + 1.3124338188307406E-004 0.21516160976549420 + 1.3281830246567091E-004 0.21516186565143852 + 1.3441212209525897E-004 0.21516212771541787 + 1.3602506756040208E-004 0.21516239610659574 + 1.3765736837112691E-004 0.21516267097773786 + 1.3930925679158044E-004 0.21516295248529743 + 1.4098096787307945E-004 0.21516324078950533 + 1.4267273948755639E-004 0.21516353605446137 + 1.4438481236140702E-004 0.21516383844822726 + 1.4611743010974393E-004 0.21516414814292206 + 1.4787083927106086E-004 0.21516446531482084 + 1.4964528934231357E-004 0.21516479014445464 + 1.5144103281442136E-004 0.21516512281671316 + 1.5325832520819441E-004 0.21516546352095059 + 1.5509742511069278E-004 0.21516581245109179 + 1.5695859421202104E-004 0.21516616980574460 + 1.5884209734256529E-004 0.21516653578831185 + 1.6074820251067609E-004 0.21516691060710741 + 1.6267718094080424E-004 0.21516729447547431 + 1.6462930711209388E-004 0.21516768761190738 + 1.6660485879743905E-004 0.21516809024017630 + 1.6860411710300824E-004 0.21516850258945383 + 1.7062736650824434E-004 0.21516892489444511 + 1.7267489490634330E-004 0.21516935739552240 + 1.7474699364521942E-004 0.21516980033886227 + 1.7684395756896207E-004 0.21517025397658393 + 1.7896608505978964E-004 0.21517071856689440 + 1.8111367808050713E-004 0.21517119437423463 + 1.8328704221747314E-004 0.21517168166943085 + 1.8548648672408284E-004 0.21517218072984737 + 1.8771232456477182E-004 0.21517269183954549 + 1.8996487245954912E-004 0.21517321528944511 + 1.9224445092906373E-004 0.21517375137749040 + 1.9455138434021249E-004 0.21517430040881877 + 1.9688600095229500E-004 0.21517486269593469 + 1.9924863296372252E-004 0.21517543855888835 + 2.0163961655928723E-004 0.21517602832545701 + 2.0405929195799869E-004 0.21517663233133194 + 2.0650800346149468E-004 0.21517725092030943 + 2.0898609950303264E-004 0.21517788444448577 + 2.1149393269706904E-004 0.21517853326445927 + 2.1403185988943377E-004 0.21517919774953484 + 2.1660024220810701E-004 0.21517987827793245 + 2.1919944511460433E-004 0.21518057523700571 + 2.2182983845597958E-004 0.21518128902345968 + 2.2449179651745136E-004 0.21518202004357720 + 2.2718569807566078E-004 0.21518276871345113 + 2.2991192645256862E-004 0.21518353545922106 + 2.3267086956999948E-004 0.21518432071731441 + 2.3546292000483949E-004 0.21518512493469619 + 2.3828847504489756E-004 0.21518594856912310 + 2.4114793674543639E-004 0.21518679208940431 + 2.4404171198638163E-004 0.21518765597566794 + 2.4697021253021820E-004 0.21518854071963445 + 2.4993385508058076E-004 0.21518944682489627 + 2.5293306134154773E-004 0.21519037480720518 + 2.5596825807764636E-004 0.21519132519476541 + 2.5903987717457812E-004 0.21519229852853422 + 2.6214835570067310E-004 0.21519329536252971 + 2.6529413596908117E-004 0.21519431626414645 + 2.6847766560071017E-004 0.21519536181447893 + 2.7169939758791862E-004 0.21519643260865159 + 2.7495979035897360E-004 0.21519752925615757 + 2.7825930784328135E-004 0.21519865238120592 + 2.8159841953740073E-004 0.21519980262307750 + 2.8497760057184958E-004 0.21520098063648729 + 2.8839733177871179E-004 0.21520218709195910 + 2.9185809976005621E-004 0.21520342267620504 + 2.9536039695717692E-004 0.21520468809251853 + 2.9890472172066306E-004 0.21520598406117250 + 3.0249157838131105E-004 0.21520731131983156 + 3.0612147732188684E-004 0.21520867062397092 + 3.0979493504974950E-004 0.21521006274730584 + 3.1351247427034652E-004 0.21521148848223279 + 3.1727462396159055E-004 0.21521294864028026 + 3.2108191944912965E-004 0.21521444405257070 + 3.2493490248251919E-004 0.21521597557029370 + 3.2883412131230944E-004 0.21521754406519086 + 3.3278013076805721E-004 0.21521915043005105 + 3.3677349233727393E-004 0.21522079557921964 + 3.4081477424532112E-004 0.21522248044911851 + 3.4490455153626500E-004 0.21522420599877898 + 3.4904340615470015E-004 0.21522597321038819 + 3.5323192702855659E-004 0.21522778308984736 + 3.5747071015289930E-004 0.21522963666734557 + 3.6176035867473415E-004 0.21523153499794537 + 3.6610148297883100E-004 0.21523347916218352 + 3.7049470077457679E-004 0.21523547026668621 + 3.7494063718387173E-004 0.21523750944479839 + 3.7943992483007827E-004 0.21523959785722985 + 3.8399320392803923E-004 0.21524173669271554 + 3.8860112237517572E-004 0.21524392716869212 + 3.9326433584367784E-004 0.21524617053199110 + 3.9798350787380185E-004 0.21524846805954911 + 4.0275930996828751E-004 0.21525082105913290 + 4.0759242168790700E-004 0.21525323087008663 + 4.1248353074816189E-004 0.21525569886409254 + 4.1743333311713987E-004 0.21525822644595169 + 4.2244253311454554E-004 0.21526081505438502 + 4.2751184351192014E-004 0.21526346616285069 + 4.3264198563406308E-004 0.21526618128038377 + 4.3783368946167183E-004 0.21526896195245485 + 4.4308769373521190E-004 0.21527180976185081 + 4.4840474606003456E-004 0.21527472632957478 + 4.5378560301275497E-004 0.21527771331576945 + 4.5923103024890808E-004 0.21528077242066163 + 4.6474180261189477E-004 0.21528390538553110 + 4.7031870424323757E-004 0.21528711399370037 + 4.7596252869415646E-004 0.21529040007155140 + 4.8167407903848634E-004 0.21529376548956530 + 4.8745416798694826E-004 0.21529721216338563 + 4.9330361800279169E-004 0.21530074205491029 + 4.9922326141882520E-004 0.21530435717340810 + 5.0521394055585088E-004 0.21530805957666299 + 5.1127650784252114E-004 0.21531185137214476 + 5.1741182593663144E-004 0.21531573471820881 + 5.2362076784787104E-004 0.21531971182532589 + 5.2990421706204552E-004 0.21532378495733992 + 5.3626306766679018E-004 0.21532795643275665 + 5.4269822447879166E-004 0.21533222862606335 + 5.4921060317253694E-004 0.21533660396908133 + 5.5580113041060742E-004 0.21534108495235021 + 5.6247074397553474E-004 0.21534567412654584 + 5.6922039290324136E-004 0.21535037410393215 + 5.7605103761808015E-004 0.21535518755984845 + 5.8296365006949718E-004 0.21536011723423246 + 5.8995921387033098E-004 0.21536516593318100 + 5.9703872443677504E-004 0.21537033653054638 + 6.0420318913001632E-004 0.21537563196957410 + 6.1145362739957660E-004 0.21538105526457726 + 6.1879107092837162E-004 0.21538660950265334 + 6.2621656377951198E-004 0.21539229784544139 + 6.3373116254486625E-004 0.21539812353092180 + 6.4133593649540438E-004 0.21540408987526175 + 6.4903196773334929E-004 0.21541020027470056 + 6.5682035134614956E-004 0.21541645820748589 + 6.6470219556230331E-004 0.21542286723585266 + 6.7267862190905118E-004 0.21542943100805137 + 6.8075076537195975E-004 0.21543615326042595 + 6.8891977455642298E-004 0.21544303781954102 + 6.9718681185110016E-004 0.21545008860435952 + 7.0555305359331342E-004 0.21545730962847609 + 7.1401969023643320E-004 0.21546470500240075 + 7.2258792651927050E-004 0.21547227893590071 + 7.3125898163750179E-004 0.21548003574039609 + 7.4003408941715183E-004 0.21548797983141560 + 7.4891449849015740E-004 0.21549611573111091 + 7.5790147247203942E-004 0.21550444807083113 + 7.6699629014170389E-004 0.21551298159376073 + 7.7620024562340432E-004 0.21552172115761947 + 7.8551464857088533E-004 0.21553067173742976 + 7.9494082435373594E-004 0.21553983842834837 + 8.0448011424598051E-004 0.21554922644856914 + 8.1413387561693235E-004 0.21555884114229287 + 8.2390348212433564E-004 0.21556868798277273 + 8.3379032390982772E-004 0.21557877257542996 + 8.4379580779674578E-004 0.21558910066104497 + 8.5392135749030678E-004 0.21559967811902847 + 8.6416841378019046E-004 0.21561051097076853 + 8.7453843474555239E-004 0.21562160538306060 + 8.8503289596249919E-004 0.21563296767161824 + 8.9565329071404924E-004 0.21564460430467075 + 9.0640113020261793E-004 0.21565652190664758 + 9.1727794376504895E-004 0.21566872726195033 + 9.2828527909023003E-004 0.21568122731881575 + 9.3942470243931246E-004 0.21569402919327599 + 9.5069779886858459E-004 0.21570714017320788 + 9.6210617245500731E-004 0.21572056772248632 + 9.7365144652446797E-004 0.21573431948523433 + 9.8533526388276107E-004 0.21574840329017772 + 9.9715928704935397E-004 0.21576282715510320 + 1.0091251984939468E-003 0.21577759929142618 + 1.0212347008758738E-003 0.21579272810886838 + 1.0334895172863848E-003 0.21580822222024612 + 1.0458913914938211E-003 0.21582409044637882 + 1.0584420881917466E-003 0.21584034182111173 + 1.0711433932500479E-003 0.21585698559646324 + 1.0839971139690481E-003 0.21587403124789473 + 1.0970050793366773E-003 0.21589148847970885 + 1.1101691402887171E-003 0.21590936723057769 + 1.1234911699721821E-003 0.21592767767920407 + 1.1369730640118478E-003 0.21594643025012211 + 1.1506167407799898E-003 0.21596563561963469 + 1.1644241416693501E-003 0.21598530472189587 + 1.1783972313693819E-003 0.21600544875514241 + 1.1925379981458154E-003 0.21602607918807185 + 1.2068484541235647E-003 0.21604720776637862 + 1.2213306355730478E-003 0.21606884651944525 + 1.2359866031999239E-003 0.21609100776719764 + 1.2508184424383226E-003 0.21611370412712458 + 1.2658282637475831E-003 0.21613694852146748 + 1.2810182029125538E-003 0.21616075418458458 + 1.2963904213475050E-003 0.21618513467049172 + 1.3119471064036749E-003 0.21621010386058748 + 1.3276904716805194E-003 0.21623567597156312 + 1.3436227573406852E-003 0.21626186556350585 + 1.3597462304287729E-003 0.21628868754819511 + 1.3760631851939189E-003 0.21631615719760350 + 1.3925759434162454E-003 0.21634429015259990 + 1.4092868547372413E-003 0.21637310243186475 + 1.4261982969940876E-003 0.21640261044102080 + 1.4433126765580173E-003 0.21643283098198468 + 1.4606324286767130E-003 0.21646378126254423 + 1.4781600178208330E-003 0.21649547890616769 + 1.4958979380346837E-003 0.21652794196205163 + 1.5138487132910993E-003 0.21656118891540968 + 1.5320148978505935E-003 0.21659523869801131 + 1.5503990766248001E-003 0.21663011069897678 + 1.5690038655442968E-003 0.21666582477583074 + 1.5878319119308293E-003 0.21670240126582560 + 1.6068858948739986E-003 0.21673986099753850 + 1.6261685256124877E-003 0.21677822530274729 + 1.6456825479198368E-003 0.21681751602859670 + 1.6654307384948758E-003 0.21685775555005646 + 1.6854159073568136E-003 0.21689896678268331 + 1.7056408982450946E-003 0.21694117319568929 + 1.7261085890240366E-003 0.21698439882532955 + 1.7468218920923245E-003 0.21702866828861070 + 1.7677837547974333E-003 0.21707400679733482 + 1.7889971598550019E-003 0.21712044017248100 + 1.8104651257732629E-003 0.21716799485893537 + 1.8321907072825414E-003 0.21721669794058049 + 1.8541769957699313E-003 0.21726657715574554 + 1.8764271197191714E-003 0.21731766091303506 + 1.8989442451558007E-003 0.21736997830753985 + 1.9217315760976714E-003 0.21742355913743833 + 1.9447923550108426E-003 0.21747843392100408 + 1.9681298632709741E-003 0.21753463391402192 + 1.9917474216302250E-003 0.21759219112762881 + 2.0156483906897866E-003 0.21765113834658475 + 2.0398361713780651E-003 0.21771150914798792 + 2.0643142054346014E-003 0.21777333792044393 + 2.0890859758998176E-003 0.21783665988369802 + 2.1141550076106148E-003 0.21790151110874442 + 2.1395248677019410E-003 0.21796792853842309 + 2.1651991661143653E-003 0.21803595000851597 + 2.1911815561077371E-003 0.21810561426935521 + 2.2174757347810316E-003 0.21817696100795353 + 2.2440854435984026E-003 0.21825003087067496 + 2.2710144689215847E-003 0.21832486548645116 + 2.2982666425486430E-003 0.21840150749056522 + 2.3258458422592255E-003 0.21848000054900982 + 2.3537559923663379E-003 0.21856038938343678 + 2.3820010642747330E-003 0.21864271979671460 + 2.4105850770460308E-003 0.21872703869910226 + 2.4395120979705822E-003 0.21881339413506246 + 2.4687862431462307E-003 0.21890183531072180 + 2.4984116780639846E-003 0.21899241262200289 + 2.5283926182007514E-003 0.21908517768343425 + 2.5587333296191619E-003 0.21918018335766468 + 2.5894381295745910E-003 0.21927748378569190 + 2.6205113871294872E-003 0.21937713441782561 + 2.6519575237750402E-003 0.21947919204540423 + 2.6837810140603420E-003 0.21958371483328204 + 2.7159863862290649E-003 0.21969076235310575 + 2.7485782228638131E-003 0.21980039561740003 + 2.7815611615381805E-003 0.21991267711448304 + 2.8149398954766375E-003 0.22002767084422914 + 2.8487191742223583E-003 0.22014544235470279 + 2.8829038043130255E-003 0.22026605877968447 + 2.9174986499647835E-003 0.22038958887710738 + 2.9525086337643595E-003 0.22051610306843211 + 2.9879387373695312E-003 0.22064567347897723 + 3.0237940022179669E-003 0.22077837397923483 + 3.0600795302445816E-003 0.22091428022718942 + 3.0968004846075180E-003 0.22105346971166959 + 3.1339620904228074E-003 0.22119602179675452 + 3.1715696355078798E-003 0.22134201776726237 + 3.2096284711339760E-003 0.22149154087534911 + 3.2481440127875823E-003 0.22164467638824206 + 3.2871217409410351E-003 0.22180151163713613 + 3.3265672018323264E-003 0.22196213606728649 + 3.3664860082543158E-003 0.22212664128931772 + 3.4068838403533666E-003 0.22229512113179073 + 3.4477664464376057E-003 0.22246767169504772 + 3.4891396437948586E-003 0.22264439140637507 + 3.5310093195203957E-003 0.22282538107651256 + 3.5733814313546426E-003 0.22301074395754111 + 3.6162620085308968E-003 0.22320058580218816 + 3.6596571526332699E-003 0.22339501492457836 + 3.7035730384648675E-003 0.22359414226247373 + 3.7480159149264444E-003 0.22379808144103264 + 3.7929921059055636E-003 0.22400694883812997 + 3.8385080111764292E-003 0.22422086365127566 + 3.8845701073105484E-003 0.22443994796617020 + 3.9311849485982736E-003 0.22466432682694065 + 3.9783591679814550E-003 0.22489412830809311 + 4.0260994779972312E-003 0.22512948358823404 + 4.0744126717331955E-003 0.22537052702559204 + 4.1233056237939963E-003 0.22561739623539542 + 4.1727852912795231E-003 0.22587023216914764 + 4.2228587147748794E-003 0.22612917919584524 + 4.2735330193521765E-003 0.22639438518519198 + 4.3248154155844046E-003 0.22666600159285438 + 4.3767132005714162E-003 0.22694418354781312 + 4.4292337589782712E-003 0.22722908994185945 + 4.4823845640860130E-003 0.22752088352129313 + 4.5361731788550429E-003 0.22781973098087643 + 4.5906072570013065E-003 0.22812580306009592 + 4.6456945440853199E-003 0.22843927464180092 + 4.7014428786143420E-003 0.22876032485326289 + 4.7578601931577173E-003 0.22908913716973153 + 4.8149545154756073E-003 0.22942589952054160 + 4.8727339696613180E-003 0.22977080439783445 + 4.9312067772972522E-003 0.23012404896796548 + 4.9903812586248215E-003 0.23048583518565940 + 5.0502658337283172E-003 0.23085636991098707 + 5.1108690237330560E-003 0.23123586502923155 + 5.1721994520178552E-003 0.23162453757371979 + 5.2342658454420671E-003 0.23202260985169285 + 5.2970770355873749E-003 0.23243030957328928 + 5.3606419600144214E-003 0.23284786998372756 + 5.4249696635345970E-003 0.23327552999876036 + 5.4900692994970107E-003 0.23371353434349162 + 5.5559501310909728E-003 0.23416213369463457 + 5.6226215326640669E-003 0.23462158482630263 + 5.6900929910560340E-003 0.23509215075942561 + 5.7583741069487087E-003 0.23557410091487591 + 5.8274745962320915E-003 0.23606771127040849 + 5.8974042913868792E-003 0.23657326452150254 + 5.9681731428835203E-003 0.23709105024621643 + 6.0397912205981197E-003 0.23762136507414688 + 6.1122687152453002E-003 0.23816451285960599 + 6.1856159398282415E-003 0.23872080485912286 + 6.2598433311061843E-003 0.23929055991337680 + 6.3349614510794560E-003 0.23987410463368347 + 6.4109809884924070E-003 0.24047177359314464 + 6.4879127603543196E-003 0.24108390952258751 + 6.5657677134785698E-003 0.24171086351141569 + 6.6445569260403150E-003 0.24235299521349551 + 6.7242916091527971E-003 0.24301067305821572 + 6.8049831084626335E-003 0.24368427446684954 + 6.8866429057641825E-003 0.24437418607435946 + 6.9692826206333497E-003 0.24508080395678405 + 7.0529140120809538E-003 0.24580453386435847 + 7.1375489802259235E-003 0.24654579146051286 + 7.2231995679886384E-003 0.24730500256690513 + 7.3098779628044995E-003 0.24808260341464769 + 7.3975964983581570E-003 0.24887904090188823 + 7.4863676563384522E-003 0.24969477285791583 + 7.5762040682145109E-003 0.25053026831396119 + 7.6671185170330888E-003 0.25138600778086895 + 7.7591239392374835E-003 0.25226248353382857 + 7.8522334265083375E-003 0.25316019990434285 + 7.9464602276264340E-003 0.25407967357963357 + 8.0418177503579543E-003 0.25502143390967996 + 8.1383195633622490E-003 0.25598602322209524 + 8.2359793981225931E-003 0.25697399714504665 + 8.3348111509000677E-003 0.25798592493844175 + 8.4348288847108654E-003 0.25902238983359771 + 8.5360468313273995E-003 0.26008398938162186 + 8.6384793933033267E-003 0.26117133581074448 + 8.7421411460229699E-003 0.26228505639283756 + 8.8470468397752432E-003 0.26342579381937731 + 8.9532114018525417E-003 0.26459420658709742 + 9.0606499386747773E-003 0.26579096939360636 + 9.1693777379388726E-003 0.26701677354323589 + 9.2794102707941424E-003 0.26827232736339768 + 9.3907631940436682E-003 0.26955835663174449 + 9.5034523523721895E-003 0.27087560501442465 + 9.6174937806006600E-003 0.27222483451573892 + 9.7329037059678651E-003 0.27360682593951829 + 9.8496985504394844E-003 0.27502237936253876 + 9.9678949330447558E-003 0.27647231462031635 + 1.0087509672241297E-002 0.27795747180561864 + 1.0208559788308189E-002 0.27947871178005634 + 1.0331062505767883E-002 0.28103691669911157 + 1.0455035255837103E-002 0.28263299055098656 + 1.0580495678907146E-002 0.28426785970966151 + 1.0707461627054035E-002 0.28594247350255403 + 1.0835951166578681E-002 0.28765780479320574 + 1.0965982580577630E-002 0.28941485057941158 + 1.1097574371544558E-002 0.29121463260723524 + 1.1230745264003089E-002 0.29305819800136379 + 1.1365514207171133E-002 0.29494661991227006 + 1.1501900377657180E-002 0.29688099818066083 + 1.1639923182189073E-002 0.29886246001971006 + 1.1779602260375338E-002 0.30089216071559410 + 1.1920957487499847E-002 0.30297128434684883 + 1.2064008977349843E-002 0.30510104452310793 + 1.2208777085078035E-002 0.30728268514377310 + 1.2355282410098979E-002 0.30951748117720812 + 1.2503545799020160E-002 0.31180673946105436 + 1.2653588348608410E-002 0.31415179952428496 + 1.2805431408791706E-002 0.31655403443164498 + 1.2959096585697202E-002 0.31901485165113258 + 1.3114605744725576E-002 0.32153569394520887 + 1.3271981013662278E-002 0.32411804028644131 + 1.3431244785826232E-002 0.32676340679830623 + 1.3592419723256142E-002 0.32947334772191211 + 1.3755528759935222E-002 0.33224945640941039 + 1.3920595105054440E-002 0.33509336634490977 + 1.4087642246315089E-002 0.33800675219371484 + 1.4256693953270876E-002 0.34099133088075700 + 1.4427774280710123E-002 0.34404886269910062 + 1.4600907572078652E-002 0.34718115244944153 + 1.4776118462943589E-002 0.35039005061155432 + 1.4953431884498920E-002 0.35367745454865784 + 1.5132873067112902E-002 0.35704530974572979 + 1.5314467543918251E-002 0.36049561108280492 + 1.5498241154445279E-002 0.36403040414435167 + 1.5684220048298617E-002 0.36765178656585257 + 1.5872430688878208E-002 0.37136190941873898 + 1.6062899857144739E-002 0.37516297863489884 + 1.6255654655430486E-002 0.37905725647198707 + 1.6450722511295646E-002 0.38304706302083680 + 1.6648131181431186E-002 0.38713477775629923 + 1.6847908755608369E-002 0.39132284113289223 + 1.7050083660675664E-002 0.39561375622668898 + 1.7254684664603781E-002 0.40001009042492025 + 1.7461740880579023E-002 0.40451447716482897 + 1.7671281771145977E-002 0.40912961772335144 + 1.7883337152399720E-002 0.41385828305928063 + 1.8097937198228511E-002 0.41870331570959701 + 1.8315112444607266E-002 0.42366763174174160 + 1.8534893793942544E-002 0.42875422276364944 + 1.8757312519469865E-002 0.43396615799342941 + 1.8982400269703496E-002 0.43930658639065850 + 1.9210189072939931E-002 0.44477873885130742 + 1.9440711341815218E-002 0.45038593046841069 + 1.9673999877916997E-002 0.45613156286065343 + 1.9910087876452012E-002 0.46201912657113087 + 2.0149008930969426E-002 0.46805220353862875 + 2.0390797038141072E-002 0.47423446964383664 + 2.0635486602598754E-002 0.48056969733302424 + 2.0883112441829933E-002 0.48706175832177051 + 2.1133709791131907E-002 0.49371462638145663 + 2.1387314308625477E-002 0.50053238021132340 + 2.1643962080328996E-002 0.50751920639899040 + 2.1903689625292936E-002 0.51467940247245814 + 2.2166533900796464E-002 0.52201738004670017 + 2.2432532307606012E-002 0.52953766806810076 + 2.2701722695297279E-002 0.53724491616007530 + 2.2974143367640858E-002 0.54514389807337305 + 2.3249833088052538E-002 0.55323951524466253 + 2.3528831085109180E-002 0.56153680046713716 + 2.3811177058130482E-002 0.57004092167704812 + 2.4096911182828057E-002 0.57875718586016101 + 2.4386074117021986E-002 0.58769104308234033 + 2.4678707006426243E-002 0.59684809064857480 + 2.4974851490503373E-002 0.60623407739494961 + 2.5274549708389400E-002 0.61585490811822552 + 2.5577844304890088E-002 0.62571664814784478 + 2.5884778436548760E-002 0.63582552806540438 + 2.6195395777787359E-002 0.64618794857676720 + 2.6509740527120799E-002 0.65681048554222954 + 2.6827857413446236E-002 0.66769989517032724 + 2.7149791702407604E-002 0.67886311938108257 + 2.7475589202836485E-002 0.69030729134471946 + 2.7805296273270538E-002 0.70203974120207246 + 2.8138959828549776E-002 0.71406800197317666 + 2.8476627346492363E-002 0.72639981566074041 + 2.8818346874650288E-002 0.73904313955546552 + 2.9164167037146079E-002 0.75200615275042726 + 2.9514137041591847E-002 0.76529726287199873 + 2.9868306686090938E-002 0.77892511303507928 + 3.0226726366324046E-002 0.79289858903065791 + 3.0589447082719923E-002 0.80722682675406288 + 3.0956520447712552E-002 0.82191921988252192 + 3.1327998693085120E-002 0.83698542781100016 + 3.1703934677402124E-002 0.85243538385559126 + 3.2084381893530967E-002 0.86827930373406481 + 3.2469394476253327E-002 0.88452769433355782 + 3.2859027209968382E-002 0.90119136277569978 + 3.3253335536487995E-002 0.91828142578988237 + 3.3652375562925836E-002 0.93580931940573342 + 3.4056204069680969E-002 0.95378680897625079 + 3.4464878518517122E-002 0.97222599954348565 + 3.4878457060739353E-002 0.99113934655901825 + 3.5296998545468208E-002 1.0105396669719848 + 3.5720562528013845E-002 1.0304401506977579 + 3.6149209278349997E-002 1.0508543724809363 + 3.6582999789690186E-002 1.0717963041666692 + 3.7021995787166487E-002 1.0932803273949023 + 3.7466259736612467E-002 1.1153212467325624 + 3.7915854853451843E-002 1.1379343032592348 + 3.8370845111693253E-002 1.1611351886223984 + 3.8831295253033554E-002 1.1849400595787991 + 3.9297270796069976E-002 1.2093655530390841 + 3.9768838045622798E-002 1.2344288016334126 + 4.0246064102170298E-002 1.2601474498162317 + 4.0729016871396323E-002 1.2865396705290928 + 4.1217765073853101E-002 1.3136241824408788 + 4.1712378254739321E-002 1.3414202677854556 + 4.2212926793796179E-002 1.3699477908173516 + 4.2719481915321759E-002 1.3992272169066799 + 4.3232115698305602E-002 1.4292796322951671 + 4.3750901086685293E-002 1.4601267645357205 + 4.4275911899725497E-002 1.4917910036386879 + 4.4807222842522226E-002 1.5242954239485043 + 4.5344909516632483E-002 1.5576638067751669 + 4.5889048430832045E-002 1.5919206638055150 + 4.6439717012002064E-002 1.6270912613200506 + 4.6996993616146066E-002 1.6632016452415770 + 4.7560957539539844E-002 1.7002786670426264 + 4.8131689030014302E-002 1.7383500105392933 + 4.8709269298374505E-002 1.7774442195996394 + 4.9293780529954978E-002 1.8175907267955613 + 4.9885305896314465E-002 1.8588198830274802 + 5.0483929567070172E-002 1.9011629881519230 + 5.1089736721875043E-002 1.9446523226424914 + 5.1702813562537572E-002 1.9893211803153821 + 5.2323247325288050E-002 2.0352039021509825 + 5.2951126293191438E-002 2.0823359112436437 + 5.3586539808709761E-002 2.1307537489120936 + 5.4229578286414309E-002 2.1804951120033809 + 5.4880333225851209E-002 2.2315988914234994 + 5.5538897224561457E-002 2.2841052119281526 + 5.6205363991256217E-002 2.3380554732073731 + 5.6879828359151327E-002 2.3934923922976941 + 5.7562386299461067E-002 2.4504600473557678 + 5.8253134935054636E-002 2.5090039228271626 + 5.8952172554275317E-002 2.5691709560440499 + 5.9659598624926549E-002 2.6310095852850517 + 6.0375513808425700E-002 2.6945697993303184 + 6.1100019974126833E-002 2.7599031885443144 + 6.1833220213816389E-002 2.8270629975180697 + 6.2575218856382106E-002 2.8961041793019353 + 6.3326121482658732E-002 2.9670834512587914 + 6.4086034940450676E-002 3.0400593525768040 + 6.4855067359735993E-002 3.1150923035195710 + 6.5633328168052868E-002 3.1922446660160873 + 6.6420928106069532E-002 3.2715808064385441 + 6.7217979243342288E-002 3.3531671599767106 + 6.8024594994262430E-002 3.4370722967590059 + 6.8840890134193602E-002 3.5233669897573496 + 6.9666980815803969E-002 3.6121242844892585 + 7.0502984585593523E-002 3.7034195705272901 + 7.1349020400620689E-002 3.7973306548220265 + 7.2205208645428176E-002 3.8939378368407023 + 7.3071671149173220E-002 3.9933239855187224 + 7.3948531202963338E-002 4.0955746180162587 + 7.4835913577398938E-002 4.2007779802665164 + 7.5733944540327766E-002 4.3090251292958257 + 7.6642751874811607E-002 4.4204100172891660 + 7.7562464897309391E-002 4.5350295773670926 + 7.8493214476077128E-002 4.6529838110321915 + 7.9435133049789955E-002 4.7743758772341103 + 8.0388354646387480E-002 4.8993121829929018 + 8.1353014902144166E-002 5.0279024755100679 + 8.2329251080969945E-002 5.1602599356853585 + 8.3317202093941486E-002 5.2965012729454894 + 8.4317008519068828E-002 5.4367468212778327 + 8.5328812621297698E-002 5.5811206363482082 + 8.6352758372753163E-002 5.7297505935667230 + 8.7388991473226249E-002 5.8827684869495744 + 8.8437659370904989E-002 6.0403101286073868 + 8.9498911283355909E-002 6.2025154486719645 + 9.0572898218756068E-002 6.3695285954537288 + 9.1659772997381192E-002 6.5414980356007097 + 9.2759690273349807E-002 6.7185766540076948 + 9.3872806556629884E-002 6.9009218531996437 + 9.4999280235309499E-002 7.0886956518883295 + 9.6139271598133264E-002 7.2820647823739080 + 9.7292942857310910E-002 7.4812007864340568 + 9.8460458171598528E-002 7.6862801093132331 + 9.9641983669657749E-002 7.8974841913919853 + 0.10083768747369369 8.1149995570824203 + 0.10204773972337790 8.3390179004598082 + 0.10327231260005849 8.5697361671024463 + 0.10451158035125925 8.8073566315723752 + 0.10576571931547440 9.0520869699271582 + 0.10703490794725996 9.3041403266097475 + 0.10831932684262714 9.5637353750169769 + 0.10961915876473872 9.8310963709999228 + 0.11093458866991544 10.106453198498583 + 0.11226580373395449 10.390041406461952 + 0.11361299337876200 10.682102236150243 + 0.11497634929930721 10.982882637859623 + 0.11635606549089876 11.292635276052202 + 0.11775233827678960 11.611618521813849 + 0.11916536633611113 11.940096431500917 + 0.12059535073214432 12.278338710373175 + 0.12204249494093013 12.626620659945731 + 0.12350700488022134 12.985223107726529 + 0.12498908893878406 13.354432317937794 + 0.12648895800604931 13.734539881752587 + 0.12800682550212197 14.125842585507328 + 0.12954290740814750 14.528642255282810 + 0.13109742229704510 14.943245576175640 + 0.13267059136460971 15.369963884513696 + 0.13426263846098510 15.809112931200845 + 0.13587379012251677 16.261012614308015 + 0.13750427560398704 16.725986678963711 + 0.13915432691123494 17.204362382533372 + 0.14082417883416984 17.696470123017228 + 0.14251406898017971 18.202643028540223 + 0.14422423780794191 18.723216505756035 + 0.14595492866163731 19.258527744941180 + 0.14770638780557677 19.808915179514962 + 0.14947886445924377 20.374717897688754 + 0.15127261083275478 20.956275003924407 + 0.15308788216274791 21.553924927865921 + 0.15492493674870070 22.168004678406028 + 0.15678403598968518 22.798849040556394 + 0.15866544442156150 23.446789712813537 + 0.16056942975462002 24.112154382747288 + 0.16249626291167554 24.795265738593681 + 0.16444621806661575 25.496440414705098 + 0.16641957268341523 26.215987868800966 + 0.16841660755561599 26.954209189076035 + 0.17043760684628348 27.711395829358946 + 0.17248285812843897 28.487828270676030 + 0.17455265242598000 29.283774607762680 + 0.17664728425509188 30.099489059283016 + 0.17876705166615306 30.935210400768362 + 0.18091225628614699 31.791160319564202 + 0.18308320336158054 32.667541691394568 + 0.18528020180191959 33.564536778504568 + 0.18750356422354272 34.482305349734574 + 0.18975360699422500 35.420982723310729 + 0.19203065027815580 36.380677733611655 + 0.19433501808149378 37.361470623688326 + 0.19666703829847179 38.363410865875096 + 0.19902704275805322 39.386514913438631 + 0.20141536727114995 40.430763886863737 + 0.20383235167840386 41.496101199077266 + 0.20627833989854444 42.582430124655922 + 0.20875367997732708 43.689611318858830 + 0.21125872413705513 44.817460293164750 + 0.21379382882669989 45.965744854875169 + 0.21635935477262003 47.134182519271086 + 0.21895566702989158 48.322437903774542 + 0.22158313503425037 49.530120114569137 + 0.22424213265466111 50.756780137163254 + 0.22693303824651717 52.001908243442863 + 0.22965623470547550 53.264931428842836 + 0.23241210952194130 54.545210894359315 + 0.23520105483620432 55.842039589234119 + 0.23802346749423892 57.154639831241191 + 0.24087974910416990 58.482161022600664 + 0.24377030609341963 59.823677480611465 + 0.24669554976654079 61.178186403133893 + 0.24965589636373942 62.544605990043330 + 0.25265176712010440 63.921773742701923 + 0.25568358832554539 65.308444964354692 + 0.25875179138545201 66.703291485115329 + 0.26185681288207757 68.104900635864070 + 0.26499909463666221 69.511774495907119 + 0.26817908377230226 70.922329439631326 + 0.27139723277757005 72.334896007611349 + 0.27465399957090059 73.747719127661270 + 0.27794984756575147 75.158958711160167 + 0.28128524573654062 76.566690649597774 + 0.28466066868537931 77.968908235655405 + 0.28807659670960351 79.363524032256109 + 0.29153351587011889 80.748372211850693 + 0.29503191806056045 82.121211386755391 + 0.29857230107728677 83.479727949584813 + 0.30215516869021436 84.821539940745737 + 0.30578103071449714 86.144201457536866 + 0.30945040308307126 87.445207616644069 + 0.31316380792006776 88.722000078726026 + 0.31692177361510870 89.971973140342527 + 0.32072483489849013 91.192480394702201 + 0.32457353291727165 92.380841958594189 + 0.32846841531227905 93.534352258446816 + 0.33241003629602661 94.650288363734546 + 0.33639895673157910 95.725918850957228 + 0.34043574421235762 96.758513176185431 + 0.34452097314290614 97.745351528720107 + 0.34865522482062117 98.683735132819308 + 0.35283908751846815 99.570996958725289 + 0.35707315656868999 100.40451279845783 + 0.36135803444751446 101.18171265607860 + 0.36569433086088482 101.90009239642744 + 0.37008266283121494 102.55722559079248 + 0.37452365478518967 103.15077549263721 + 0.37901793864261218 103.67850707148399 + 0.38356615390632309 104.13829902839646 + 0.38816894775319916 104.52815571232519 + 0.39282697512623771 104.84621885294871 + 0.39754089882775279 105.09077902263232 + 0.40231138961368534 105.26028673784819 + 0.40713912628904980 105.35336310889394 + 0.41202479580451856 105.36880994611104 + 0.41696909335417232 105.30561923108000 + 0.42197272247442252 105.16298186253215 + 0.42703639514411584 104.94029558899184 + 0.43216083188584548 104.63717204348127 + 0.43734676186847510 104.25344280001812 + 0.44259492301089698 103.78916437708322 + 0.44790606208702799 103.24462211975100 + 0.45328093483207177 102.62033289969673 + 0.45872030605005687 101.91704658079713 + 0.46422494972265776 101.13574620744697 + 0.46979564911932997 100.27764688293001 + 0.47543319690876135 99.344193316134323 + 0.48113839527166669 98.337056026437949 + 0.48691205601492693 97.258126208610889 + 0.49275500068710543 96.109509271911449 + 0.49866806069535097 94.893517080067610 + 0.50465207742369544 93.612658931350580 + 0.51070790235278007 92.269631330289741 + 0.51683639718101282 90.867306614605667 + 0.52303843394718519 89.408720512439359 + 0.52931489515455166 87.897058715802032 + 0.53566667389640565 86.335642566171259 + 0.54209467398316280 84.727913957185777 + 0.54859981007096104 83.077419567306876 + 0.55518300779181295 81.387794541978096 + 0.56184520388531389 79.662745750166451 + 0.56858734633193797 77.906034744083982 + 0.57541039448792142 76.121460553352932 + 0.58231531922177582 74.312842445821332 + 0.58930310305243749 72.484002786683433 + 0.59637474028906701 70.638750125503648 + 0.60353123717253498 68.780862637228950 + 0.61077361201860580 66.914072038375835 + 0.61810289536282936 65.042048093363036 + 0.62552013010718366 63.168383818533407 + 0.63302637166846909 61.296581482904337 + 0.64062268812849110 59.430039495209769 + 0.64831016038603329 57.572040256520737 + 0.65608988231066490 55.725739046782209 + 0.66396296089839324 53.894154002160725 + 0.67193051642917434 52.080157228303932 + 0.67999368262632465 50.286467082635262 + 0.68815360681783977 48.515641646802315 + 0.69641145009965422 46.770073398514263 + 0.70476838750085036 45.051985080388462 + 0.71322560815085967 43.363426752212199 + 0.72178431544867050 41.706274002344124 + 0.73044572723405488 40.082227283938728 + 0.73921107596086388 38.492812332380268 + 0.74808160887239339 36.939381611854976 + 0.75705858817886251 35.423116731439229 + 0.76614329123700919 33.945031764505615 + 0.77533701073185235 32.505977399690487 + 0.78464105486063496 31.106645847166678 + 0.79405674751896294 29.747576420532557 + 0.80358542848919101 28.429161712275313 + 0.81322845363106022 27.151654279478237 + 0.82298719507463336 25.915173756192949 + 0.83286304141552936 24.719714309651543 + 0.84285739791251479 23.565152359193007 + 0.85297168668746526 22.451254479363623 + 0.86320734692771539 21.377685412039185 + 0.87356583509084840 20.344016116522663 + 0.88404862511193738 19.349731791298836 + 0.89465720861328124 18.394239806371328 + 0.90539309511664112 17.476877490761431 + 0.91625781225803948 16.596919725699046 + 0.92725290600513655 15.753586300174826 + 0.93837994087719867 14.946048991737964 + 0.94964050016772550 14.173438341611515 + 0.96103618616973707 13.434850099260094 + 0.97256862040377434 12.729351317390273 + 0.98423944384862028 12.055986083915839 + 0.99605031717480241 11.413780882606353 + 1.0080029209809005 10.801749578906787 + 1.0200989560326719 10.218898031722823 + 1.0323401435050645 9.6642283357817096 + 1.0447282252271239 9.1367427024891299 + 1.0572649639298499 8.6354469899999824 + 1.0699521434970087 8.1593538955176754 + 1.0827915692189716 7.7074858246458566 + 1.0957850680495997 7.2788774539706971 + 1.1089344888661954 6.8725780039786777 + 1.1222417027325904 6.4876532399609514 + 1.1357086031653800 6.1231872187577467 + 1.1493371064033653 5.7782837991079123 + 1.1631291516802063 5.4520679330305688 + 1.1770867015003674 5.1436867551287948 + 1.1912117419183723 4.8523104860114730 + 1.2055062828213936 4.5771331652229179 + 1.2199723582152486 4.3173732281858035 + 1.2346120265138321 4.0722739407394384 + 1.2494273708319987 3.8411037039177747 + 1.2644204992819834 3.6231562406870284 + 1.2795935452733658 3.4177506754697644 + 1.2949486678166469 3.2242315164357689 + 1.3104880518304471 3.0419685497509898 + 1.3262139084524109 2.8703566394673099 + 1.3421284753538405 2.7088153489492104 + 1.3582340170580873 2.5567888060166144 + 1.3745328252627853 2.4137452977442591 + 1.3910272191659370 2.2791768326763457 + 1.4077195457959286 2.1525986615303996 + 1.4246121803454805 2.0335487576474365 + 1.4417075265096246 1.9215872622748404 + 1.4590080168277408 1.8162958994715734 + 1.4765161130296747 1.7172773651553015 + 1.4942343063860315 1.6241546945613183 + 1.5121651180626619 1.5365706121487879 + 1.5303110994794147 1.4541868677668737 + 1.5486748326731683 1.3766835626767826 + 1.5672589306652445 1.3037584688138473 + 1.5860660378332283 1.2351263444644349 + 1.6050988302872278 1.1705182493235680 + 1.6243600162506755 1.1096808616908960 + 1.6438523364456814 1.0523758003545607 + 1.6635785644830305 0.99837895350475936 + 1.6835415072568276 0.94747981850859186 + 1.7037440053439075 0.89948084591059618 + 1.7241889334080354 0.85419680666439479 + 1.7448792006089326 0.81145416675001658 + 1.7658177510162407 0.77109047921748330 + 1.7870075640284333 0.73295379308218112 + 1.8084516547967755 0.69690208004465160 + 1.8301530746543377 0.66280267983701724 + 1.8521149115501874 0.63053176483633677 + 1.8743402904887907 0.59997382443259273 + 1.8968323739746571 0.57102116949618242 + 1.9195943624623539 0.54357345715704020 + 1.9426294948118998 0.51753723598520041 + 1.9659410487496438 0.49282551155064280 + 1.9895323413346404 0.46935733223874948 + 2.0134067294306539 0.44705739510635939 + 2.0375676101838227 0.42585567148215175 + 2.0620184215060298 0.40568705194345783 + 2.0867626425641030 0.38649101023928639 + 2.1118037942748695 0.36821128567592187 + 2.1371454398061691 0.35079558343637346 + 2.1627911850838442 0.33419529226778044 + 2.1887446793048477 0.31836521894099901 + 2.2150096154565069 0.30326333886354290 + 2.2415897308419863 0.28885056221021854 + 2.2684888076120910 0.27509051492464526 + 2.2957106733034336 0.26194933393886138 + 2.3232592013830757 0.24939547595684758 + 2.3511383117996738 0.23739953915054335 + 2.3793519715412672 0.22593409712330201 + 2.4079041951997637 0.21497354450527115 + 2.4367990455421622 0.20449395355745667 + 2.4660406340886651 0.19447294117581848 + 2.4956331216977303 0.18488954570328195 + 2.5255807191581043 0.17572411297568835 + 2.5558876877880032 0.16695819104709347 + 2.5865583400414556 0.15857443306022079 + 2.6175970401219546 0.15055650774895618 + 2.6490082046034193 0.14288901708136106 + 2.6807963030586568 0.13555742057349451 + 2.7129658586953624 0.12854796582626876 + 2.7455214489997082 0.12184762485938247 + 2.7784677063877061 0.11544403583796875 + 2.8118093188643547 0.10932544980885450 + 2.8455510306907286 0.10348068208411643 + 2.8796976430590187 9.7899067929881303E-002 + 2.9142540147757239 9.2570422237963301E-002 + 2.9492250629530337 8.7485002876925608E-002 + 2.9846157637084718 8.2633477437437722E-002 + 3.0204311528729750 7.8006893104346997E-002 + 3.0566763267074473 7.3596649404684245E-002 + 3.0933564426279374 6.9394473596856243E-002 + 3.1304767199394745 6.5392398481544253E-002 + 3.1680424405787444 6.1582742429332385E-002 + 3.2060589498656911 5.7958091433843936E-002 + 3.2445316572640812 5.4511283012180306E-002 + 3.2834660371512516 5.1235391786753327E-002 + 3.3228676295970625 4.8123716594209824E-002 + 3.3627420411522286 4.5169768978079249E-002 + 3.4030949456460577 4.2367262932069050E-002 + 3.4439320849938060 3.9710105770607580E-002 + 3.4852592700137337 3.7192390012330288E-002 + 3.5270823812539001 3.4808386170742389E-002 + 3.5694073698289484 3.2552536354301567E-002 + 3.6122402582668913 3.0419448585684773E-002 + 3.6555871413660959 2.8403891757049927E-002 + 3.6994541870624915 2.6500791144716429E-002 + 3.7438476373072365 2.4705224412886195E-002 + 3.7887738089549257 2.3012418041839823E-002 + 3.8342390946623865 2.1417744121495816E-002 + 3.8802499637983372 1.9916717456331459E-002 + 3.9268129633639122 1.8504992932463504E-002 + 3.9739347189242813 1.7178363102185651E-002 + 4.0216219355513747 1.5932755945485863E-002 + 4.0698813987779863 1.4764232772028449E-002 + 4.1187199755633239 1.3668986230808301E-002 + 4.1681446152700863 1.2643338398175628E-002 + 4.2181623506533290 1.1683738918205535E-002 + 4.2687802988611638 1.0786763172459725E-002 + 4.3200056624474996 9.9491104590677618E-003 + 4.3718457303968723 9.1676021637524859E-003 + 4.4243078791616295 8.4391799079477810E-003 + 4.4773995737115708 7.7609036615142362E-003 + 4.5311283685961126 7.1299498097570496E-003 + 4.5855019090192686 6.5436091664958411E-003 + 4.6405279319274939 5.9992849268352584E-003 + 4.6962142671106255 5.4944905550421705E-003 + 4.7525688383159563 5.0268476045550068E-003 + 4.8095996643757415 4.5940834686376188E-003 + 4.8673148603482534 4.1940290615478399E-003 + 4.9257226386724344 3.8246164313239820E-003 + 4.9848313103364976 3.4838763064030144E-003 + 5.0446492860605376 3.1699355792776905E-003 + 5.1051850774932674 2.8810147312782115E-003 + 5.1664472984231891 2.6154252033314131E-003 + 5.2284446660042603 2.3715667182107295E-003 + 5.2911860019963148 2.1479245603466756E-003 + 5.3546802340202735 1.9430668197244142E-003 + 5.4189363968285091 1.7556416067561155E-003 + 5.4839636335904549 1.5843742452858150E-003 + 5.5497711971935431 1.4280644510674644E-003 + 5.6163684515598691 1.2855835031577018E-003 + 5.6837648729785792 1.1558714156886050E-003 + 5.7519700514543262 1.0379341174371406E-003 + 5.8209936920717809 9.3084064649264040E-004 + 5.8908456163766347 8.3372036714673265E-004 + 5.9615357637731572 7.4576021589744710E-004 + 6.0330741929384386 6.6620198317612564E-004 + 6.1054710832537031 5.9433963707811535E-004 + 6.1787367362527394 5.2951669501181617E-004 + 6.2528815770877761 4.7112364878098938E-004 + 6.3279161560128321 4.1859544818818525E-004 + 6.4038511498849786 3.7140904779808473E-004 + 6.4806973636836007 3.2908102103405384E-004 + 6.5584657320478081 2.9116524530438647E-004 + 6.6371673208323854 2.5725066137166218E-004 + 6.7168133286823659 2.2695910969413777E-004 + 6.7974150886265576 1.9994324598660411E-004 + 6.8789840696900795 1.7588453777388438E-004 + 6.9615318785263520 1.5449134324695797E-004 + 7.0450702610686715 1.3549707328310717E-004 + 7.1296111042014996 1.1865843706059987E-004 + 7.2151664374519209 1.0375377128802155E-004 + 7.3017484347013353 9.0581452680822832E-005 + 7.3893694159177556 7.8958392954934866E-005 + 7.4780418489087728 6.8718615271033952E-005 + 7.5677783510956678 5.9711910754424728E-005 + 7.6585916913088203 5.1802573435432666E-005 + 7.7504947916045293 4.4868211704145362E-005 + 7.8435007291037886 3.8798634151508761E-005 + 7.9376227378530242 3.3494807476029551E-005 + 8.0328742107072646 2.8867883971240099E-005 + 8.1292687012357554 2.4838295972964980E-005 + 8.2268199256505739 2.1334914536372345E-005 + 8.3255417647583858 1.8294269529678661E-005 + 8.4254482659354899 1.5659828272899401E-005 + 8.5265536451267216 1.3381329814754635E-005 + 8.6288722888682319 1.1414171927182077E-005 + 8.7324187563346545 9.7188479032190764E-006 + 8.8372077814106760 8.2604302685694652E-006 + 8.9432542747875914 7.0080985582064320E-006 + 9.0505733260850469 5.9347083651061695E-006 + 9.1591802059980729 5.0163989368859612E-006 + 9.2690903684700547 4.2322366759960176E-006 + 9.3803194528916833 3.5638919884909319E-006 + 9.4928832863263892 2.9953470236493121E-006 + 9.6067978857623100 2.5126319502610805E-006 + 9.7220794603914449 2.1035875237880170E-006 + 9.8387444139161477 1.7576518104481694E-006 + 9.9568093468831460 1.4656690483034808E-006 + 10.076291059045733 1.2197187404751579E-006 + 10.197206551754286 1.0129631906161468E-006 + 10.319573030375343 8.3951180478794722E-007 + 10.443407906739854 6.9430059608497774E-007 + 10.568728801620717 5.7298543799754759E-007 + 10.695553547240172 4.7184771898324009E-007 + 10.823900189807059 3.8771115350704220E-007 + 10.953786992084730 3.1786860348959281E-007 + 11.085232435989752 2.6001785833784257E-007 + 11.218255225221636 2.1220541127398794E-007 + 11.352874287924301 1.7277735435487658E-007 + 11.489108779379379 1.4033659428300840E-007 + 11.626978084731936 1.1370830710591443E-007 + 11.766501821748726 9.1924879693603962E-008 + 11.907699843609697 7.4146789794602995E-008 + 12.050592241733019 5.9670291625774813E-008 + 12.195199348633823 4.7909150672388786E-008 + 12.341541740817433 3.8376125464621059E-008 + 12.489640241707228 3.0667178162673217E-008 + 12.639515924607721 2.4448042700651322E-008 + 12.791190115703021 1.9442825002858096E-008 + 12.944684397091439 1.5424350591591218E-008 + 13.100020609856545 1.2206011198686646E-008 + 13.257220857174831 9.6348941908706798E-009 + 13.416307507460935 7.5860071102493731E-009 + 13.577303197550448 5.9574347771967469E-009 + 13.740230835921063 4.6662885380368437E-009 + 13.905113605952122 3.6453266730267454E-009 + 14.071974969223531 2.8401419952948349E-009 + 14.240838668854218 2.2068275290145407E-009 + 14.411728732880476 1.7100440931954136E-009 + 14.584669477675051 1.3214248528101704E-009 + 14.759685511407133 1.0182616283052362E-009 + 14.936801737544027 7.8242615586290219E-010 + 15.116043358394563 5.9948672458720116E-010 + 15.297435878695278 4.5798682728817483E-010 + 15.481005109239630 3.4885777789337634E-010 + 15.666777170550514 2.6494178599051441E-010 + 15.854778496597127 2.0060584012904270E-010 + 16.045035838556274 1.5143002716343795E-010 + 16.237576268618955 1.1395668538829347E-010 + 16.432427183842393 8.5489125167169931E-011 + 16.629616310048480 6.3930614189293845E-011 + 16.829171705769070 4.7655969595281781E-011 + 17.031121766238311 3.5409473203133241E-011 + 17.235495227433177 2.6223969915163298E-011 + 17.442321170162355 1.9356958535772951E-011 + 17.651629024204311 1.4240269221201810E-011 + 17.863448572494775 1.0440568841518191E-011 + 18.077809955364689 7.6284670994379058E-012 + 18.294743674829071 5.5544314458609880E-012 + 18.514280598927030 4.0300739008443933E-012 + 18.736451966114164 2.9136615737267114E-012 + 18.961289389707513 2.0989365610884280E-012 + 19.188824862384013 1.5065197132834812E-012 + 19.419090760732630 1.0773246362654135E-012 + 19.652119849861400 7.6753001571790633E-013 + 19.887945288059743 5.4475554316911913E-013 + 20.126600631516471 3.8516404215122326E-013 + 20.368119839094643 2.7127366876099060E-013 + 20.612537277163792 1.9031243857265809E-013 + 20.859887724489766 1.3298537876753837E-013 + 21.110206377183655 9.2554410024866848E-014 + 21.363528853709834 6.4154320267422384E-014 + 21.619891199954360 4.4286268040479567E-014 + 21.879329894353827 3.0444245046919617E-014 + 22.141881853086044 2.0840713731925883E-014 + 22.407584435323088 1.4205916854267065E-014 + 22.676475448546974 9.6416871029019270E-015 + 22.948593153929551 6.5154047559030959E-015 + 23.223976271776678 4.3834051940920480E-015 + 23.502663987038009 2.9358959586502024E-015 + 23.784695954882480 1.9575155912257860E-015 + 24.070112306341038 1.2992171489098593E-015 + 24.358953654017146 8.5831428891527144E-016 + 24.651261097865362 5.6438423769963401E-016 + 24.947076231039759 3.6935408559278359E-016 + 25.246441145812206 2.4056126857674024E-016 + 25.549398439561966 1.5591871353184852E-016 + 25.855991220836724 1.0056229876042779E-016 + 26.166263115486728 6.4537319402354318E-017 + 26.480258272872582 4.1209704024513728E-017 + 26.798021372147069 2.6180302506325800E-017 + 27.119597628612848 1.6546641334439052E-017 + 27.445032800156167 1.0403469312616354E-017 + 27.774373193758056 6.5065753900778282E-018 + 28.107665672083169 4.0476704678448379E-018 + 28.444957660148130 2.5044269786966882E-018 + 28.786297152069924 1.5411110886125626E-018 + 29.131732717894774 9.4309040839029454E-019 + 29.481313510509530 5.7390187471575251E-019 + 29.835089272635607 3.4726232378804193E-019 + 30.193110343907250 2.0892183102213856E-019 + 30.555427668034152 1.2496436352038842E-019 + 30.922092800050525 7.4307808145401342E-020 + 31.293157913651147 4.3923605022937689E-020 + 31.668675808614974 2.5807488188133911E-020 + 32.048699918318377 1.5071147922176792E-020 + 32.433284317338156 8.7471784265501817E-021 + 32.822483729146228 5.0452016820708400E-021 + 33.216353533895997 2.8916479115079315E-021 + 33.614949776302709 1.6467802837610961E-021 + 34.018329173618362 9.3178535536038600E-022 + 34.426549123701797 5.2378400532747647E-022 + 34.839667713186238 2.9248955979331502E-022 + 35.257743725744426 1.6223903722857587E-022 + 35.680836650453379 8.9382303569933902E-023 + 36.109006690258838 4.8906011247873042E-023 + 36.542314770541900 2.6573531022176492E-023 + 36.980822547788421 1.4337450573446554E-023 + 37.424592418361897 7.6804251903795450E-024 + 37.873687527382266 4.0844772705692896E-024 + 38.328171777710800 2.1560474824414037E-024 + 38.788109839043358 1.1294212562898020E-024 + 39.253567157111895 5.8692346392282733E-025 + 39.724609962997192 3.0240105025579856E-025 + 40.201305282553179 1.5431391615895911E-025 + 40.683720945943833 7.7836002889785852E-026 + 41.171925597295186 3.8655175529891887E-026 + 41.665988704462670 1.8751484984410026E-026 + 42.165980568916247 8.7374779853831866E-027 + 42.671972335743263 3.7660668140063967E-027 + 43.184036003772128 1.3639326455798148E-027 + 43.702244435817420 2.9843444181345333E-028 + 44.226671369047246 0.0000000000000000 diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input new file mode 100644 index 000000000..e3872c454 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Zr +%endblock + +%block Zr +Atom.PseudopotentialFile Zr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.05 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh b/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh new file mode 100644 index 000000000..ec947ca4d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh @@ -0,0 +1,16 @@ +2 3 +Zr 12.00 0.470000 6.342618 -1.732171 0.000000 0.000000 +2 + 0.262510 11.101775 -3.714117 + 9.589809 +2 + 0.288814 3.446820 -1.787087 + 4.229020 +2 + 0.588252 0.334637 0.086216 + -0.195520 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 2.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input new file mode 100644 index 000000000..a094ab422 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zr +%endblock + +%block Zr +Atom.PseudopotentialFile Zr.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Zr_q4/Zr.hgh b/pseudo-and-pao/GTH_LDA/Zr_q4/Zr.hgh new file mode 100644 index 000000000..095e2d440 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q4/Zr.hgh @@ -0,0 +1,15 @@ +2 3 +Zr 4.00 0.750000 -0.782611 0.000000 0.000000 0.000000 +3 + 0.649998 1.739877 -0.924949 0.294075 + 2.388208 -0.759298 + 1.205349 +2 + 0.874408 1.018294 -0.223215 + 0.528223 +2 + 0.630668 -1.173911 -0.093562 + 0.212179 +2 +4 2 2.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh b/pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh new file mode 100644 index 000000000..9cc65a504 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh @@ -0,0 +1,15 @@ +2 4 +Ag 11.00 0.570000 0.033419 0.000000 0.000000 0.000000 +3 + 0.527045 9.582045 -5.274240 0.997047 + 8.430713 -2.574365 + 2.043339 +2 + 0.629112 3.874019 -1.742116 + 2.061299 +2 + 0.405382 -2.724953 -0.433549 + 0.491598 +2 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input new file mode 100644 index 000000000..ab4d0dedf --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh b/pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh new file mode 100644 index 000000000..8f1220fec --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh @@ -0,0 +1,16 @@ +2 4 +Ag 19.00 0.400000 24.533176 -4.213952 0.000000 0.000000 +2 + 0.317600 0.625513 4.284910 + -5.531795 +2 + 0.419622 -0.190502 -0.614418 + 0.726990 +2 + 0.456401 1.751259 -3.093688 + 3.507912 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input new file mode 100644 index 000000000..a8b89d753 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverMaxIters 300 + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh b/pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh new file mode 100644 index 000000000..10f0e59a7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh @@ -0,0 +1,10 @@ +1 4 +Al 3.00 0.450000 -7.554761 0.000000 0.000000 0.000000 +2 + 0.487435 6.959938 -1.888836 + 2.438477 +1 + 0.562189 1.865299 +2 +3 0 2.0 0 +3 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input new file mode 100644 index 000000000..0a24eb318 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Al +%endblock + +%block Al +Atom.PseudopotentialFile Al.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh b/pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh new file mode 100644 index 000000000..20e016996 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh @@ -0,0 +1,10 @@ +1 4 +Ar 8.00 0.400000 -7.100000 0.000000 0.000000 0.000000 +2 + 0.318815 17.252038 -5.585488 + 7.210834 +1 + 0.353370 4.974216 +2 +3 0 2.0 0 +3 1 6.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input new file mode 100644 index 000000000..88b19ed48 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ar +%endblock + +%block Ar +Atom.PseudopotentialFile Ar.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/As_q5/As.hgh b/pseudo-and-pao/GTH_PBE/As_q5/As.hgh new file mode 100644 index 000000000..ef83fad0e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/As_q5/As.hgh @@ -0,0 +1,14 @@ +2 4 +As 5.00 0.520000 0.000000 0.000000 0.000000 0.000000 +3 + 0.455550 5.520673 0.035122 -1.061082 + -1.771193 2.739703 + -2.174572 +2 + 0.554606 1.021792 0.629208 + -0.744489 +1 + 0.703689 0.314795 +2 +4 0 2.0 0 +4 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input new file mode 100644 index 000000000..cbd5f53e7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 As +%endblock + +%block As +Atom.PseudopotentialFile As.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.015 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh b/pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh new file mode 100644 index 000000000..40736e9d0 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh @@ -0,0 +1,14 @@ +2 4 +Au 11.00 0.590000 10.517179 0.000000 0.000000 0.000000 +2 + 0.543847 5.786811 -2.250680 + 2.905615 +2 + 0.609173 4.284049 -4.071285 + 4.817210 +2 + 0.437309 -7.403281 3.010193 + -3.413238 +2 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input new file mode 100644 index 000000000..1db89df72 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.010 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh b/pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh new file mode 100644 index 000000000..648c34ab1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh @@ -0,0 +1,18 @@ +2 4 +Au 19.00 0.490000 8.369459 0.000000 0.000000 0.000000 +3 + 0.290084 -5.988690 26.105021 -15.176219 + -58.385560 39.184830 + -31.101995 +3 + 0.361506 -5.876953 4.731446 2.927105 + -0.725139 -6.926795 + 4.922910 +2 + 0.340373 -8.804584 9.491915 + -10.762820 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input new file mode 100644 index 000000000..cc5be8b0e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/B_q3/B.hgh b/pseudo-and-pao/GTH_PBE/B_q3/B.hgh new file mode 100644 index 000000000..bca0bbf29 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/B_q3/B.hgh @@ -0,0 +1,9 @@ +1 4 +B 3.00 0.418991 -5.859462 0.903756 0.000000 0.000000 +1 + 0.371320 6.297280 +0 + 0.364563 +2 +2 0 2.0 0 +2 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input new file mode 100644 index 000000000..bd5b533fa --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 B +%endblock + +%block B +Atom.PseudopotentialFile B.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh b/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh new file mode 100644 index 000000000..b6673e5d0 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh @@ -0,0 +1,16 @@ +3 4 +Ba 10.00 0.540000 24.526781 -2.468670 0.000000 0.000000 +2 + 0.492068 0.095151 1.169318 + -1.509584 +2 + 0.391489 0.800183 -1.616839 + 1.913070 +1 + 0.672173 0.388531 +1 + 0.300498 -19.653795 +3 +5 0 2.0 1 +5 1 6.0 1 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input new file mode 100644 index 000000000..9bb681422 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input @@ -0,0 +1,33 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ba +%endblock + +%block Ba +Atom.PseudopotentialFile Ba.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock BaBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block BaBlock +# n, l, number of zetas +5 0 1 +5 1 1 +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +6.8 +8.5 +11.7 6.2 +11.7 +11.7 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh b/pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh new file mode 100644 index 000000000..ef94ee069 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh @@ -0,0 +1,9 @@ +1 4 +Be 4.00 0.325000 -24.067467 17.279022 -3.339106 0.165549 +0 +0.0 0.0 +0 +0.0 0.0 +2 +1 0 2.0 1 +2 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input new file mode 100644 index 000000000..e27362c2a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Be +%endblock + +%block Be +Atom.PseudopotentialFile Be.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh b/pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh new file mode 100644 index 000000000..eaecf3a86 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh @@ -0,0 +1,15 @@ +2 4 +Bi 15.00 0.510000 13.396222 0.000000 0.000000 0.000000 +2 + 0.481204 9.545481 -3.945114 + 5.093121 +2 + 0.548946 5.633594 -3.177138 + 3.759240 +2 + 0.397303 -6.037537 0.925236 + -1.049118 +3 +5 2 10.0 1 +6 0 2.0 0 +6 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input new file mode 100644 index 000000000..e24690cd2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Bi +%endblock + +%block Bi +Atom.PseudopotentialFile Bi.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh b/pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh new file mode 100644 index 000000000..74bf99648 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh @@ -0,0 +1,14 @@ +2 4 +Bi 5.00 0.605000 7.945757 0.000000 0.000000 0.000000 +3 + 0.582232 0.643735 2.247616 -1.440601 + -5.244797 3.719615 + -2.952353 +2 + 0.766394 0.212533 0.379834 + -0.449426 +1 + 0.965655 0.347298 +2 +6 0 2.0 0 +6 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input new file mode 100644 index 000000000..092496798 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-5 + +%block SpeciesLabels +1 Bi +%endblock + +%block Bi +Atom.PseudopotentialFile Bi.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh b/pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh new file mode 100644 index 000000000..d0dac2c9c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh @@ -0,0 +1,14 @@ +2 4 +Br 7.00 0.500000 0.000000 0.000000 0.000000 0.000000 +3 + 0.438039 6.078556 0.330498 -1.238382 + -2.440900 3.197489 + -2.537928 +2 + 0.453136 2.459304 0.522753 + -0.618530 +1 + 0.567714 0.559266 +2 +4 0 2.0 0 +4 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input new file mode 100644 index 000000000..0bb3987c6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Br +%endblock + +%block Br +Atom.PseudopotentialFile Br.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.020 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/C_q4/C.hgh b/pseudo-and-pao/GTH_PBE/C_q4/C.hgh new file mode 100644 index 000000000..747ff5740 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/C_q4/C.hgh @@ -0,0 +1,9 @@ +1 4 +C 4.00 0.338471 -8.803674 1.339211 0.000000 0.000000 +1 + 0.302576 9.622487 +0 + 0.291507 +2 +2 0 2.0 0 +2 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input new file mode 100644 index 000000000..802796558 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 C +%endblock + +%block C +Atom.PseudopotentialFile C.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh b/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh new file mode 100644 index 000000000..385f2de7d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh @@ -0,0 +1,14 @@ +2 4 +Ca 10.00 0.390000 -4.167072 -1.583798 0.000000 0.000000 +2 + 0.289356 20.531876 -7.129786 + 9.204514 +2 + 0.327882 5.805605 -0.428753 + 0.507308 +1 + 0.679617 0.058068 +3 +3 0 2.0 1 +3 1 6.0 1 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input new file mode 100644 index 000000000..a8d377cdf --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input @@ -0,0 +1,33 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ca +%endblock + +%block Ca +Atom.PseudopotentialFile Ca.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock CaBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block CaBlock +# n, l, number of zetas +3 0 1 +3 1 1 +4 0 2 +4 1 1 +4 2 1 +# Radii for PAOs (bohr) +5.57 +6.70 +10.49 5.53 +10.49 +10.49 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh b/pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh new file mode 100644 index 000000000..695a16ca8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh @@ -0,0 +1,15 @@ +2 4 +Cd 12.00 0.550000 3.633959 0.000000 0.000000 0.000000 +3 + 0.491279 10.111382 -6.506954 1.804577 + 11.335586 -4.659397 + 3.698282 +2 + 0.599710 4.001487 -1.883936 + 2.229103 +2 + 0.377873 -6.137032 1.535711 + -1.741332 +2 +4 2 10.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input new file mode 100644 index 000000000..6c94232a6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input @@ -0,0 +1,18 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Cd +%endblock + +# We have made the equal energy shift cutoff radius approach +# the default here, as the equal radius approach leaves the +# d orbitals almost entirely identical +%block Cd +Atom.PseudopotentialFile Cd.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.007 +Atom.Cutoffs en +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh b/pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh new file mode 100644 index 000000000..1abc4c84c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh @@ -0,0 +1,10 @@ +1 4 +Cl 7.00 0.410000 -6.392082 0.000000 0.000000 0.000000 +2 + 0.339539 15.218990 -4.934523 + 6.370442 +1 + 0.378474 4.338775 +2 +3 0 2.0 0 +3 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input new file mode 100644 index 000000000..bf41a5a07 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cl +%endblock + +%block Cl +Atom.PseudopotentialFile Cl.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh b/pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh new file mode 100644 index 000000000..7e5e0f443 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh @@ -0,0 +1,15 @@ +2 4 +Co 17.00 0.355000 4.828197 0.368143 0.000000 0.000000 +2 + 0.276801 -0.584496 9.286293 + -11.988552 +2 + 0.268158 -6.851953 5.680133 + -6.720824 +1 + 0.222584 -12.333150 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 7.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input new file mode 100644 index 000000000..22316c3a8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 + +%block SpeciesLabels +1 Co +%endblock + +%block Co +Atom.PseudopotentialFile Co.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input new file mode 100644 index 000000000..fbf366013 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cr +%endblock + +%block Cr +Atom.PseudopotentialFile Cr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh b/pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh new file mode 100644 index 000000000..f98870c12 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh @@ -0,0 +1,15 @@ +2 4 +Cr 14.00 0.370000 5.699658 -0.695486 0.000000 0.000000 +2 + 0.313934 2.869955 4.974456 + -6.421996 +2 + 0.240866 -4.476209 7.331414 + -8.674646 +1 + 0.220286 -11.197116 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 5.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input new file mode 100644 index 000000000..bbb0c8f2b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input @@ -0,0 +1,39 @@ +# The basis set created by this file should be fairly reliable, +# and we recommend using it, or adapting it to make larger basis +# sets by changing the number of zeta functions and their radii +# in the BasisBlock below. At present it is a DZP size basis +# (though there are two types of polarisation orbital, l=1 and l=2) + +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cs +%endblock + +%block Cs +Atom.PseudopotentialFile Cs.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock CsBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block CsBlock +# n, l, number of zetas +5 0 1 +5 1 1 +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +7.4 +9.6 +13.7 6.8 +13.7 +13.7 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh b/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh new file mode 100644 index 000000000..4d65e0e9b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh @@ -0,0 +1,16 @@ +3 4 +Cs 9.00 0.540000 33.313317 -2.921217 0.000000 0.000000 +2 + 0.461896 -3.322927 2.455653 + -3.170235 +2 + 0.366359 -4.950764 0.840390 + -0.994363 +1 + 0.761502 0.198407 +1 + 0.597015 -1.550567 +3 +5 0 2.0 1 +5 1 6.0 1 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input new file mode 100644 index 000000000..6ba6f90d3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input @@ -0,0 +1,17 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Cu +%endblock + +# We have made the equal energy shift cutoff radius approach +# the default here, as the equal radius approach leaves the +# d orbitals almost entirely identical +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.010 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh b/pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh new file mode 100644 index 000000000..d057fed0f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh @@ -0,0 +1,14 @@ +2 4 +Cu 11.00 0.530000 0.000000 0.000000 0.000000 0.000000 +3 + 0.431355 9.693805 -6.470165 1.935952 + 11.501774 -4.998607 + 3.967521 +2 + 0.561392 2.545473 -0.784636 + 0.928394 +1 + 0.264555 -12.828614 +2 +3 2 10.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input new file mode 100644 index 000000000..1bf7a499a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SCFMixing 0.2 + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cu_q19/Cu.hgh b/pseudo-and-pao/GTH_PBE/Cu_q19/Cu.hgh new file mode 100644 index 000000000..e276ca153 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q19/Cu.hgh @@ -0,0 +1,15 @@ +2 4 +Cu 19.00 0.345000 0.051970 1.249043 0.000000 0.000000 +2 + 0.250028 0.750193 10.735821 + -13.859886 +2 + 0.222025 -13.059599 14.747638 + -17.449641 +1 + 0.215568 -12.456724 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 10.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cu_q19/charge.dat b/pseudo-and-pao/GTH_PBE/Cu_q19/charge.dat new file mode 100644 index 000000000..e7784210c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q19/charge.dat @@ -0,0 +1,1238 @@ + 1.7241379310344828E-005 8.3520545899004678E-002 + 1.7448275862068966E-005 8.3520547544066473E-002 + 1.7657655172413792E-005 8.3520549228639038E-002 + 1.7869547034482760E-005 8.3520550953678940E-002 + 1.8083981598896553E-005 8.3520552720166771E-002 + 1.8300989378083313E-005 8.3520554529107102E-002 + 1.8520601250620311E-005 8.3520556381528693E-002 + 1.8742848465627754E-005 8.3520558278485299E-002 + 1.8967762647215291E-005 8.3520560221055903E-002 + 1.9195375798981874E-005 8.3520562210345914E-002 + 1.9425720308569655E-005 8.3520564247487050E-002 + 1.9658828952272490E-005 8.3520566333638746E-002 + 1.9894734899699759E-005 8.3520568469988329E-002 + 2.0133471718496162E-005 8.3520570657751786E-002 + 2.0375073379118114E-005 8.3520572898174730E-002 + 2.0619574259667532E-005 8.3520575192532642E-002 + 2.0867009150783540E-005 8.3520577542131963E-002 + 2.1117413260592947E-005 8.3520579948310719E-002 + 2.1370822219720061E-005 8.3520582412439412E-002 + 2.1627272086356702E-005 8.3520584935921696E-002 + 2.1886799351392983E-005 8.3520587520195061E-002 + 2.2149440943609697E-005 8.3520590166732092E-002 + 2.2415234234933016E-005 8.3520592877040445E-002 + 2.2684217045752209E-005 8.3520595652664786E-002 + 2.2956427650301237E-005 8.3520598495186990E-002 + 2.3231904782104854E-005 8.3520601406227302E-002 + 2.3510687639490108E-005 8.3520604387445352E-002 + 2.3792815891163992E-005 8.3520607440540531E-002 + 2.4078329681857960E-005 8.3520610567253739E-002 + 2.4367269638040258E-005 8.3520613769367980E-002 + 2.4659676873696739E-005 8.3520617048709431E-002 + 2.4955592996181101E-005 8.3520620407148541E-002 + 2.5255060112135275E-005 8.3520623846601069E-002 + 2.5558120833480898E-005 8.3520627369029168E-002 + 2.5864818283482669E-005 8.3520630976442634E-002 + 2.6175196102884459E-005 8.3520634670899915E-002 + 2.6489298456119072E-005 8.3520638454509355E-002 + 2.6807170037592502E-005 8.3520642329430642E-002 + 2.7128856078043613E-005 8.3520646297875645E-002 + 2.7454402350980138E-005 8.3520650362109775E-002 + 2.7783855179191901E-005 8.3520654524453522E-002 + 2.8117261441342203E-005 8.3520658787283819E-002 + 2.8454668578638309E-005 8.3520663153034996E-002 + 2.8796124601581972E-005 8.3520667624200587E-002 + 2.9141678096800950E-005 8.3520672203334659E-002 + 2.9491378233962569E-005 8.3520676893053258E-002 + 2.9845274772770115E-005 8.3520681696036103E-002 + 3.0203418070043359E-005 8.3520686615027803E-002 + 3.0565859086883882E-005 8.3520691652839554E-002 + 3.0932649395926486E-005 8.3520696812350997E-002 + 3.1303841188677608E-005 8.3520702096511565E-002 + 3.1679487282941732E-005 8.3520707508342645E-002 + 3.2059641130337031E-005 8.3520713050938764E-002 + 3.2444356823901077E-005 8.3520718727469967E-002 + 3.2833689105787897E-005 8.3520724541183103E-002 + 3.3227693375057347E-005 8.3520730495404191E-002 + 3.3626425695558041E-005 8.3520736593539729E-002 + 3.4029942803904732E-005 8.3520742839079523E-002 + 3.4438302117551596E-005 8.3520749235598005E-002 + 3.4851561742962214E-005 8.3520755786756648E-002 + 3.5269780483877753E-005 8.3520762496306050E-002 + 3.5693017849684288E-005 8.3520769368088082E-002 + 3.6121334063880510E-005 8.3520776406038166E-002 + 3.6554790072647079E-005 8.3520783614187577E-002 + 3.6993447553518839E-005 8.3520790996665817E-002 + 3.7437368924161058E-005 8.3520798557702960E-002 + 3.7886617351250994E-005 8.3520806301631847E-002 + 3.8341256759466008E-005 8.3520814232891524E-002 + 3.8801351840579603E-005 8.3520822356028881E-002 + 3.9266968062666561E-005 8.3520830675701763E-002 + 3.9738171679418550E-005 8.3520839196681865E-002 + 4.0215029739571578E-005 8.3520847923856736E-002 + 4.0697610096446433E-005 8.3520856862233664E-002 + 4.1185981417603794E-005 8.3520866016941947E-002 + 4.1680213194615046E-005 8.3520875393236244E-002 + 4.2180375752950421E-005 8.3520884996499456E-002 + 4.2686540261985828E-005 8.3520894832245854E-002 + 4.3198778745129656E-005 8.3520904906124863E-002 + 4.3717164090071211E-005 8.3520915223923714E-002 + 4.4241770059152070E-005 8.3520925791571082E-002 + 4.4772671299861894E-005 8.3520936615140567E-002 + 4.5309943355460238E-005 8.3520947700854609E-002 + 4.5853662675725765E-005 8.3520959055087746E-002 + 4.6403906627834469E-005 8.3520970684370699E-002 + 4.6960753507368477E-005 8.3520982595393922E-002 + 4.7524282549456902E-005 8.3520994795011780E-002 + 4.8094573940050390E-005 8.3521007290246613E-002 + 4.8671708827330987E-005 8.3521020088293180E-002 + 4.9255769333258966E-005 8.3521033196522126E-002 + 4.9846838565258082E-005 8.3521046622485190E-002 + 5.0445000628041180E-005 8.3521060373919404E-002 + 5.1050340635577661E-005 8.3521074458751593E-002 + 5.1662944723204601E-005 8.3521088885103290E-002 + 5.2282900059883055E-005 8.3521103661295490E-002 + 5.2910294860601654E-005 8.3521118795853611E-002 + 5.3545218398928875E-005 8.3521134297512886E-002 + 5.4187761019716023E-005 8.3521150175223213E-002 + 5.4838014151952612E-005 8.3521166438154701E-002 + 5.5496070321776043E-005 8.3521183095703166E-002 + 5.6162023165637366E-005 8.3521200157495576E-002 + 5.6835967443625014E-005 8.3521217633396289E-002 + 5.7517999052948502E-005 8.3521235533512719E-002 + 5.8208215041583887E-005 8.3521253868201403E-002 + 5.8906713622082903E-005 8.3521272648074477E-002 + 5.9613594185547891E-005 8.3521291884005880E-002 + 6.0328957315774473E-005 8.3521311587137978E-002 + 6.1052904803563762E-005 8.3521331768888540E-002 + 6.1785539661206529E-005 8.3521352440957014E-002 + 6.2526966137141010E-005 8.3521373615332614E-002 + 6.3277289730786709E-005 8.3521395304300777E-002 + 6.4036617207556136E-005 8.3521417520451210E-002 + 6.4805056614046811E-005 8.3521440276685038E-002 + 6.5582717293415375E-005 8.3521463586223130E-002 + 6.6369709900936363E-005 8.3521487462614077E-002 + 6.7166146419747597E-005 8.3521511919742317E-002 + 6.7972140176784574E-005 8.3521536971836896E-002 + 6.8787805858905990E-005 8.3521562633480040E-002 + 6.9613259529212857E-005 8.3521588919616044E-002 + 7.0448618643563407E-005 8.3521615845560740E-002 + 7.1294002067286174E-005 8.3521643427010503E-002 + 7.2149530092093609E-005 8.3521671680052159E-002 + 7.3015324453198728E-005 8.3521700621172978E-002 + 7.3891508346637125E-005 8.3521730267270888E-002 + 7.4778206446796786E-005 8.3521760635664674E-002 + 7.5675544924158337E-005 8.3521791744105206E-002 + 7.6583651463248237E-005 8.3521823610785709E-002 + 7.7502655280807213E-005 8.3521856254353474E-002 + 7.8432687144176896E-005 8.3521889693921339E-002 + 7.9373879389907018E-005 8.3521923949079757E-002 + 8.0326365942585916E-005 8.3521959039908625E-002 + 8.1290282333896933E-005 8.3521994986990145E-002 + 8.2265765721903703E-005 8.3522031811421510E-002 + 8.3252954910566549E-005 8.3522069534827673E-002 + 8.4251990369493341E-005 8.3522108179375693E-002 + 8.5263014253927276E-005 8.3522147767787588E-002 + 8.6286170424974392E-005 8.3522188323355562E-002 + 8.7321604470074092E-005 8.3522229869955306E-002 + 8.8369463723714979E-005 8.3522272432062075E-002 + 8.9429897288399561E-005 8.3522316034765259E-002 + 9.0503056055860377E-005 8.3522360703784534E-002 + 9.1589092728530685E-005 8.3522406465485532E-002 + 9.2688161841273053E-005 8.3522453346896230E-002 + 9.3800419783368334E-005 8.3522501375724215E-002 + 9.4926024820768751E-005 8.3522550580374208E-002 + 9.6065137118617983E-005 8.3522600989965001E-002 + 9.7217918764041410E-005 8.3522652634348174E-002 + 9.8384533789209894E-005 8.3522705544126330E-002 + 9.9565148194680417E-005 8.3522759750672790E-002 + 1.0075992997301658E-004 8.3522815286150159E-002 + 1.0196904913269279E-004 8.3522872183531285E-002 + 1.0319267772228508E-004 8.3522930476618809E-002 + 1.0443098985495251E-004 8.3522990200066580E-002 + 1.0568416173321195E-004 8.3523051389401082E-002 + 1.0695237167401047E-004 8.3523114081043071E-002 + 1.0823580013409862E-004 8.3523178312329888E-002 + 1.0953462973570781E-004 8.3523244121538678E-002 + 1.1084904529253629E-004 8.3523311547909762E-002 + 1.1217923383604674E-004 8.3523380631669517E-002 + 1.1352538464207930E-004 8.3523451414056468E-002 + 1.1488768925778426E-004 8.3523523937344843E-002 + 1.1626634152887765E-004 8.3523598244870753E-002 + 1.1766153762722420E-004 8.3523674381057192E-002 + 1.1907347607875090E-004 8.3523752391441858E-002 + 1.2050235779169589E-004 8.3523832322703120E-002 + 1.2194838608519625E-004 8.3523914222687415E-002 + 1.2341176671821862E-004 8.3523998140438288E-002 + 1.2489270791883722E-004 8.3524084126223863E-002 + 1.2639142041386329E-004 8.3524172231566163E-002 + 1.2790811745882962E-004 8.3524262509271432E-002 + 1.2944301486833557E-004 8.3524355013458548E-002 + 1.3099633104675560E-004 8.3524449799591310E-002 + 1.3256828701931669E-004 8.3524546924508489E-002 + 1.3415910646354849E-004 8.3524646446455825E-002 + 1.3576901574111110E-004 8.3524748425117493E-002 + 1.3739824393000437E-004 8.3524852921649212E-002 + 1.3904702285716446E-004 8.3524959998710485E-002 + 1.4071558713145044E-004 8.3525069720498640E-002 + 1.4240417417702784E-004 8.3525182152782859E-002 + 1.4411302426715219E-004 8.3525297362937651E-002 + 1.4584238055835805E-004 8.3525415419978058E-002 + 1.4759248912505835E-004 8.3525536394595326E-002 + 1.4936359899455899E-004 8.3525660359191192E-002 + 1.5115596218249371E-004 8.3525787387915468E-002 + 1.5296983372868364E-004 8.3525917556700816E-002 + 1.5480547173342784E-004 8.3526050943300734E-002 + 1.5666313739422900E-004 8.3526187627326651E-002 + 1.5854309504295975E-004 8.3526327690284730E-002 + 1.6044561218347527E-004 8.3526471215614864E-002 + 1.6237095952967694E-004 8.3526618288728260E-002 + 1.6431941104403305E-004 8.3526768997046960E-002 + 1.6629124397656147E-004 8.3526923430042824E-002 + 1.6828673890428023E-004 8.3527081679276360E-002 + 1.7030617977113161E-004 8.3527243838439291E-002 + 1.7234985392838522E-004 8.3527410003392200E-002 + 1.7441805217552575E-004 8.3527580272207663E-002 + 1.7651106880163208E-004 8.3527754745211541E-002 + 1.7862920162725168E-004 8.3527933525024814E-002 + 1.8077275204677869E-004 8.3528116716607773E-002 + 1.8294202507134006E-004 8.3528304427300942E-002 + 1.8513732937219617E-004 8.3528496766873156E-002 + 1.8735897732466254E-004 8.3528693847563062E-002 + 1.8960728505255844E-004 8.3528895784127338E-002 + 1.9188257247318915E-004 8.3529102693887261E-002 + 1.9418516334286740E-004 8.3529314696775381E-002 + 1.9651538530298185E-004 8.3529531915385563E-002 + 1.9887356992661764E-004 8.3529754475024129E-002 + 2.0126005276573705E-004 8.3529982503758385E-002 + 2.0367517339892586E-004 8.3530216132472260E-002 + 2.0611927547971296E-004 8.3530455494918915E-002 + 2.0859270678546954E-004 8.3530700727776810E-002 + 2.1109581926689519E-004 8.3530951970707881E-002 + 2.1362896909809796E-004 8.3531209366416143E-002 + 2.1619251672727515E-004 8.3531473060708863E-002 + 2.1878682692800245E-004 8.3531743202559947E-002 + 2.2141226885113839E-004 8.3532019944174807E-002 + 2.2406921607735208E-004 8.3532303441057942E-002 + 2.2675804667028032E-004 8.3532593852084003E-002 + 2.2947914323032370E-004 8.3532891339568038E-002 + 2.3223289294908761E-004 8.3533196069341550E-002 + 2.3501968766447668E-004 8.3533508210830526E-002 + 2.3783992391645032E-004 8.3533827937135138E-002 + 2.4069400300344776E-004 8.3534155425112513E-002 + 2.4358233103948914E-004 8.3534490855463869E-002 + 2.4650531901196300E-004 8.3534834412823888E-002 + 2.4946338284010663E-004 8.3535186285852298E-002 + 2.5245694343418789E-004 8.3535546667330693E-002 + 2.5548642675539814E-004 8.3535915754261433E-002 + 2.5855226387646284E-004 8.3536293747970239E-002 + 2.6165489104298045E-004 8.3536680854212494E-002 + 2.6479474973549623E-004 8.3537077283283037E-002 + 2.6797228673232219E-004 8.3537483250129746E-002 + 2.7118795417311009E-004 8.3537898974470975E-002 + 2.7444220962318742E-004 8.3538324680916529E-002 + 2.7773551613866570E-004 8.3538760599093556E-002 + 2.8106834233232957E-004 8.3539206963774690E-002 + 2.8444116244031751E-004 8.3539664015011408E-002 + 2.8785445638960139E-004 8.3540131998272010E-002 + 2.9130870986627660E-004 8.3540611164582834E-002 + 2.9480441438467199E-004 8.3541101770673462E-002 + 2.9834206735728809E-004 8.3541604079127835E-002 + 3.0192217216557540E-004 8.3542118358537448E-002 + 3.0554523823156236E-004 8.3542644883661227E-002 + 3.0921178109034111E-004 8.3543183935588947E-002 + 3.1292232246342525E-004 8.3543735801908686E-002 + 3.1667739033298638E-004 8.3544300776880062E-002 + 3.2047751901698223E-004 8.3544879161610880E-002 + 3.2432324924518602E-004 8.3545471264240154E-002 + 3.2821512823612812E-004 8.3546077400124444E-002 + 3.3215370977496169E-004 8.3546697892030244E-002 + 3.3613955429226123E-004 8.3547333070330604E-002 + 3.4017322894376844E-004 8.3547983273207574E-002 + 3.4425530769109365E-004 8.3548648846859030E-002 + 3.4838637138338683E-004 8.3549330145711712E-002 + 3.5256700783998731E-004 8.3550027532638307E-002 + 3.5679781193406724E-004 8.3550741379181517E-002 + 3.6107938567727602E-004 8.3551472065782381E-002 + 3.6541233830540335E-004 8.3552219982014772E-002 + 3.6979728636506821E-004 8.3552985526825690E-002 + 3.7423485380144912E-004 8.3553769108781262E-002 + 3.7872567204706655E-004 8.3554571146318382E-002 + 3.8327038011163120E-004 8.3555392068002998E-002 + 3.8786962467297079E-004 8.3556232312794174E-002 + 3.9252406016904645E-004 8.3557092330314289E-002 + 3.9723434889107505E-004 8.3557972581126128E-002 + 4.0200116107776802E-004 8.3558873537016201E-002 + 4.0682517501070123E-004 8.3559795681284355E-002 + 4.1170707711082947E-004 8.3560739509040791E-002 + 4.1664756203615950E-004 8.3561705527509328E-002 + 4.2164733278059348E-004 8.3562694256338721E-002 + 4.2670710077396054E-004 8.3563706227920101E-002 + 4.3182758598324817E-004 8.3564741987712091E-002 + 4.3700951701504712E-004 8.3565802094573968E-002 + 4.4225363121922775E-004 8.3566887121105299E-002 + 4.4756067479385833E-004 8.3567997653994641E-002 + 4.5293140289138465E-004 8.3569134294375250E-002 + 4.5836657972608130E-004 8.3570297658189643E-002 + 4.6386697868279437E-004 8.3571488376561823E-002 + 4.6943338242698787E-004 8.3572707096178409E-002 + 4.7506658301611180E-004 8.3573954479677998E-002 + 4.8076738201230493E-004 8.3575231206050121E-002 + 4.8653659059645269E-004 8.3576537971042433E-002 + 4.9237502968361014E-004 8.3577875487577724E-002 + 4.9828353003981344E-004 8.3579244486179857E-002 + 5.0426293240029131E-004 8.3580645715410157E-002 + 5.1031408758909482E-004 8.3582079942312662E-002 + 5.1643785664016399E-004 8.3583547952870679E-002 + 5.2263511091984571E-004 8.3585050552472451E-002 + 5.2890673225088395E-004 8.3586588566387787E-002 + 5.3525361303789461E-004 8.3588162840256358E-002 + 5.4167665639434941E-004 8.3589774240585973E-002 + 5.4817677627108164E-004 8.3591423655262842E-002 + 5.5475489758633465E-004 8.3593111994072974E-002 + 5.6141195635737062E-004 8.3594840189235825E-002 + 5.6814889983365896E-004 8.3596609195950244E-002 + 5.7496668663166287E-004 8.3598419992952394E-002 + 5.8186628687124291E-004 8.3600273583086498E-002 + 5.8884868231369794E-004 8.3602170993889488E-002 + 5.9591486650146228E-004 8.3604113278188050E-002 + 6.0306584489947987E-004 8.3606101514709513E-002 + 6.1030263503827344E-004 8.3608136808707462E-002 + 6.1762626665873277E-004 8.3610220292601400E-002 + 6.2503778185863767E-004 8.3612353126630859E-002 + 6.3253823524094129E-004 8.3614536499525327E-002 + 6.4012869406383267E-004 8.3616771629189554E-002 + 6.4781023839259860E-004 8.3619059763404030E-002 + 6.5558396125330986E-004 8.3621402180542773E-002 + 6.6345096878834935E-004 8.3623800190307671E-002 + 6.7141238041380964E-004 8.3626255134479202E-002 + 6.7946932897877546E-004 8.3628768387685931E-002 + 6.8762296092652068E-004 8.3631341358191308E-002 + 6.9587443645763910E-004 8.3633975488699108E-002 + 7.0422492969513071E-004 8.3636672257178149E-002 + 7.1267562885147205E-004 8.3639433177705960E-002 + 7.2122773639768975E-004 8.3642259801332955E-002 + 7.2988246923446211E-004 8.3645153716966930E-002 + 7.3864105886527567E-004 8.3648116552278190E-002 + 7.4750475157165915E-004 8.3651149974627109E-002 + 7.5647480859051912E-004 8.3654255692012444E-002 + 7.6555250629360542E-004 8.3657435454043763E-002 + 7.7473913636912832E-004 8.3660691052935832E-002 + 7.8403600600555803E-004 8.3664024324527797E-002 + 7.9344443807762466E-004 8.3667437149326437E-002 + 8.0296577133455622E-004 8.3670931453574141E-002 + 8.1260136059057100E-004 8.3674509210342765E-002 + 8.2235257691765790E-004 8.3678172440654314E-002 + 8.3222080784066952E-004 8.3681923214627821E-002 + 8.4220745753475757E-004 8.3685763652654260E-002 + 8.5231394702517480E-004 8.3689695926599611E-002 + 8.6254171438947692E-004 8.3693722261037787E-002 + 8.7289221496215073E-004 8.3697844934512086E-002 + 8.8336692154169659E-004 8.3702066280828477E-002 + 8.9396732460019705E-004 8.3706388690378636E-002 + 9.0469493249539898E-004 8.3710814611497000E-002 + 9.1555127168534394E-004 8.3715346551848938E-002 + 9.2653788694556816E-004 8.3719987079853883E-002 + 9.3765634158891507E-004 8.3724738826141940E-002 + 9.4890821768798172E-004 8.3729604485047210E-002 + 9.6029511630023800E-004 8.3734586816135631E-002 + 9.7181865769584044E-004 8.3739688645771526E-002 + 9.8348048158819089E-004 8.3744912868721322E-002 + 9.9528224736724897E-004 8.3750262449796609E-002 + 1.0072256343356565E-003 8.3755740425536809E-002 + 1.0193123419476840E-003 8.3761349905933660E-002 + 1.0315440900510557E-003 8.3767094076196022E-002 + 1.0439226191316690E-003 8.3772976198559765E-002 + 1.0564496905612487E-003 8.3778999614139760E-002 + 1.0691270868479841E-003 8.3785167744827804E-002 + 1.0819566118901597E-003 8.3791484095237082E-002 + 1.0949400912328411E-003 8.3797952254692928E-002 + 1.1080793723276358E-003 8.3804575899272898E-002 + 1.1213763247955671E-003 8.3811358793896520E-002 + 1.1348328406931144E-003 8.3818304794464935E-002 + 1.1484508347814313E-003 8.3825417850053943E-002 + 1.1622322447988091E-003 8.3832702005158938E-002 + 1.1761790317363944E-003 8.3840161401996141E-002 + 1.1902931801172308E-003 8.3847800282858154E-002 + 1.2045766982786382E-003 8.3855622992527939E-002 + 1.2190316186579814E-003 8.3863633980751473E-002 + 1.2336599980818778E-003 8.3871837804769769E-002 + 1.2484639180588601E-003 8.3880239131913642E-002 + 1.2634454850755667E-003 8.3888842742260147E-002 + 1.2786068308964730E-003 8.3897653531355129E-002 + 1.2939501128672304E-003 8.3906676513000752E-002 + 1.3094775142216378E-003 8.3915916822111775E-002 + 1.3251912443922971E-003 8.3925379717640802E-002 + 1.3410935393250052E-003 8.3935070585574423E-002 + 1.3571866617969048E-003 8.3944994942003123E-002 + 1.3734729017384683E-003 8.3955158436264346E-002 + 1.3899545765593295E-003 8.3965566854163551E-002 + 1.4066340314780410E-003 8.3976226121272535E-002 + 1.4235136398557781E-003 8.3987142306308507E-002 + 1.4405958035340471E-003 8.3998321624594890E-002 + 1.4578829531764564E-003 8.4009770441606582E-002 + 1.4753775486145732E-003 8.4021495276601341E-002 + 1.4930820791979489E-003 8.4033502806338839E-002 + 1.5109990641483237E-003 8.4045799868891630E-002 + 1.5291310529181030E-003 8.4058393467546649E-002 + 1.5474806255531212E-003 8.4071290774803450E-002 + 1.5660503930597580E-003 8.4084499136468829E-002 + 1.5848429977764760E-003 8.4098026075850513E-002 + 1.6038611137497931E-003 8.4111879298053957E-002 + 1.6231074471147900E-003 8.4126066694382579E-002 + 1.6425847364801682E-003 8.4140596346845217E-002 + 1.6622957533179298E-003 8.4155476532774220E-002 + 1.6822433023577458E-003 8.4170715729553647E-002 + 1.7024302219860381E-003 8.4186322619465001E-002 + 1.7228593846498714E-003 8.4202306094648557E-002 + 1.7435336972656693E-003 8.4218675262187057E-002 + 1.7644561016328566E-003 8.4235439449311819E-002 + 1.7856295748524518E-003 8.4252608208736438E-002 + 1.8070571297506806E-003 8.4270191324120003E-002 + 1.8287418153076897E-003 8.4288198815662171E-002 + 1.8506867170913813E-003 8.4306640945836245E-002 + 1.8728949576964789E-003 8.4325528225260377E-002 + 1.8953696971888360E-003 8.4344871418712400E-002 + 1.9181141335551013E-003 8.4364681551290455E-002 + 1.9411315031577635E-003 8.4384969914723829E-002 + 1.9644250811956558E-003 8.4405748073838618E-002 + 1.9879981821700047E-003 8.4427027873178476E-002 + 2.0118541603560440E-003 8.4448821443789193E-002 + 2.0359964102803180E-003 8.4471141210166314E-002 + 2.0604283672036811E-003 8.4493999897374217E-002 + 2.0851535076101243E-003 8.4517410538336751E-002 + 2.1101753497014468E-003 8.4541386481306532E-002 + 2.1354974538978634E-003 8.4565941397517178E-002 + 2.1611234233446389E-003 8.4591089289019677E-002 + 2.1870569044247735E-003 8.4616844496712917E-002 + 2.2133015872778700E-003 8.4643221708567695E-002 + 2.2398612063252057E-003 8.4670235968052690E-002 + 2.2667395408011073E-003 8.4697902682765988E-002 + 2.2939404152907223E-003 8.4726237633276691E-002 + 2.3214677002742099E-003 8.4755256982183586E-002 + 2.3493253126775017E-003 8.4784977283393445E-002 + 2.3775172164296307E-003 8.4815415491627730E-002 + 2.4060474230267852E-003 8.4846588972160575E-002 + 2.4349199921031078E-003 8.4878515510794797E-002 + 2.4641390320083445E-003 8.4911213324082968E-002 + 2.4937087003924457E-003 8.4944701069796805E-002 + 2.5236332047971540E-003 8.4978997857654032E-002 + 2.5539168032547217E-003 8.5014123260306981E-002 + 2.5845638048937773E-003 8.5050097324601143E-002 + 2.6155785705525014E-003 8.5086940583108298E-002 + 2.6469655133991329E-003 8.5124674065943165E-002 + 2.6787290995599214E-003 8.5163319312869065E-002 + 2.7108738487546420E-003 8.5202898385700415E-002 + 2.7434043349396967E-003 8.5243433881009842E-002 + 2.7763251869589744E-003 8.5284948943146269E-002 + 2.8096410892024812E-003 8.5327467277573316E-002 + 2.8433567822729101E-003 8.5371013164534160E-002 + 2.8774770636601867E-003 8.5415611473053224E-002 + 2.9120067884241077E-003 8.5461287675281189E-002 + 2.9469508698851984E-003 8.5508067861192250E-002 + 2.9823142803238195E-003 8.5555978753644180E-002 + 3.0181020516877070E-003 8.5605047723807115E-002 + 3.0543192763079581E-003 8.5655302806973518E-002 + 3.0909711076236527E-003 8.5706772718756222E-002 + 3.1280627609151382E-003 8.5759486871686955E-002 + 3.1655995140461189E-003 8.5813475392222796E-002 + 3.2035867082146740E-003 8.5868769138172055E-002 + 3.2420297487132490E-003 8.5925399716551040E-002 + 3.2809341056978065E-003 8.5983399501880220E-002 + 3.3203053149661820E-003 8.6042801654933401E-002 + 3.3601489787457748E-003 8.6103640141949531E-002 + 3.4004707664907260E-003 8.6165949754319321E-002 + 3.4412764156886134E-003 8.6229766128759627E-002 + 3.4825717326768786E-003 8.6295125767985884E-002 + 3.5243625934690001E-003 8.6362066061898016E-002 + 3.5666549445906269E-003 8.6430625309289660E-002 + 3.6094548039257161E-003 8.6500842740096978E-002 + 3.6527682615728231E-003 8.6572758538198916E-002 + 3.6966014807116991E-003 8.6646413864782890E-002 + 3.7409606984802383E-003 8.6721850882291909E-002 + 3.7858522268620033E-003 8.6799112778965987E-002 + 3.8312824535843455E-003 8.6878243793994905E-002 + 3.8772578430273561E-003 8.6959289243296059E-002 + 3.9237849371436869E-003 8.7042295545934817E-002 + 3.9708703563894098E-003 8.7127310251204015E-002 + 4.0185208006660849E-003 8.7214382066377757E-002 + 4.0667430502740760E-003 8.7303560885158490E-002 + 4.1155439668773665E-003 8.7394897816835099E-002 + 4.1649304944798944E-003 8.7488445216169455E-002 + 4.2149096604136510E-003 8.7584256714030889E-002 + 4.2654885763386170E-003 8.7682387248797719E-002 + 4.3166744392546790E-003 8.7782893098546130E-002 + 4.3684745325257377E-003 8.7885831914045656E-002 + 4.4208962269160447E-003 8.7991262752584051E-002 + 4.4739469816390395E-003 8.8099246112640681E-002 + 4.5276343454187067E-003 8.8209843969433599E-002 + 4.5819659575637292E-003 8.8323119811359707E-002 + 4.6369495490544959E-003 8.8439138677354506E-002 + 4.6925929436431478E-003 8.8557967195193460E-002 + 4.7489040589668687E-003 8.8679673620759750E-002 + 4.8058909076744687E-003 8.8804327878305528E-002 + 4.8635615985665607E-003 8.8932001601730468E-002 + 4.9219243377493626E-003 8.9062768176906323E-002 + 4.9809874298023527E-003 8.9196702785074466E-002 + 5.0407592789599841E-003 8.9333882447343943E-002 + 5.1012483903075025E-003 8.9474386070320600E-002 + 5.1624633709911943E-003 8.9618294492896738E-002 + 5.2244129314430870E-003 8.9765690534232376E-002 + 5.2871058866204024E-003 8.9916659042958688E-002 + 5.3505511572598495E-003 9.0071286947638760E-002 + 5.4147577711469667E-003 9.0229663308516464E-002 + 5.4797348644007324E-003 9.0391879370590691E-002 + 5.5454916827735396E-003 9.0558028618048292E-002 + 5.6120375829668244E-003 9.0728206830093819E-002 + 5.6793820339624251E-003 9.0902512138213681E-002 + 5.7475346183699719E-003 9.1081045084912327E-002 + 5.8165050337904145E-003 9.1263908683961739E-002 + 5.8863030941958975E-003 9.1451208482205754E-002 + 5.9569387313262506E-003 9.1643052622959034E-002 + 6.0284219961021642E-003 9.1839551911047382E-002 + 6.1007630600553924E-003 9.2040819879532387E-002 + 6.1739722167760552E-003 9.2246972858167520E-002 + 6.2480598833773654E-003 9.2458130043632569E-002 + 6.3230366019778970E-003 9.2674413571595990E-002 + 6.3989130412016298E-003 9.2895948590656321E-002 + 6.4756999976960531E-003 9.3122863338213499E-002 + 6.5534083976684027E-003 9.3355289218324825E-002 + 6.6320492984404218E-003 9.3593360881599433E-002 + 6.7116338900217098E-003 9.3837216307191051E-002 + 6.7921734967019681E-003 9.4086996886944968E-002 + 6.8736795786623946E-003 9.4342847511760128E-002 + 6.9561637336063411E-003 9.4604916660232310E-002 + 7.0396376984096214E-003 9.4873356489636490E-002 + 7.1241133507905334E-003 9.5148322929321710E-002 + 7.2096027110000174E-003 9.5429975776580966E-002 + 7.2961179435320211E-003 9.5718478795071490E-002 + 7.3836713588544033E-003 9.6013999815855511E-002 + 7.4722754151606606E-003 9.6316710841136452E-002 + 7.5619427201425856E-003 9.6626788150771178E-002 + 7.6526860327843001E-003 9.6944412411634165E-002 + 7.7445182651777094E-003 9.7269768789920302E-002 + 7.8374524843598387E-003 9.7603047066468274E-002 + 7.9315019141721604E-003 9.7944441755194428E-002 + 8.0266799371422250E-003 9.8294152224728704E-002 + 8.1230000963879341E-003 9.8652382823343154E-002 + 8.2204760975445861E-003 9.9019343007274344E-002 + 8.3191218107151257E-003 9.9395247472536113E-002 + 8.4189512724437057E-003 9.9780316290328838E-002 + 8.5199786877130264E-003 0.10017477504615006 + 8.6222184319655875E-003 0.10057885498271750 + 8.7256850531491712E-003 0.10099279314681947 + 8.8303932737869659E-003 0.10141683254020853 + 8.9363579930724062E-003 0.10185122227466277 + 9.0435942889892790E-003 0.10229621773133765 + 9.1521174204571478E-003 0.10275208072454260 + 9.2619428295026302E-003 0.10321907967007189 + 9.3730861434566659E-003 0.10369748975823448 + 9.4855631771781426E-003 0.10418759313172241 + 9.5993899353042852E-003 0.10468967906846881 + 9.7145826145279331E-003 0.10520404416965007 + 9.8311576059022660E-003 0.10573099255298994 + 9.9491314971730960E-003 0.10627083605153166 + 1.0068521075139171E-002 0.10682389441804913 + 1.0189343328040846E-002 0.10739049553527275 + 1.0311615447977334E-002 0.10797097563211383 + 1.0435354833353066E-002 0.10856567950607646 + 1.0560579091353299E-002 0.10917496075205373 + 1.0687306040449533E-002 0.10979918199771017 + 1.0815553712934934E-002 0.11043871514566189 + 1.0945340357490150E-002 0.11109394162267229 + 1.1076684441780036E-002 0.11176525263608802 + 1.1209604655081393E-002 0.11245304943775093 + 1.1344119910942377E-002 0.11315774359562596 + 1.1480249349873682E-002 0.11387975727339879 + 1.1618012342072159E-002 0.11461952351830190 + 1.1757428490177033E-002 0.11537748655743976 + 1.1898517632059152E-002 0.11615410210289266 + 1.2041299843643868E-002 0.11694983766588941 + 1.2185795441767591E-002 0.11776517288035022 + 1.2332024987068807E-002 0.11860059983611121 + 1.2480009286913630E-002 0.11945662342215538 + 1.2629769398356588E-002 0.12033376168018399 + 1.2781326631136875E-002 0.12123254616887980 + 1.2934702550710511E-002 0.12215352233922060 + 1.3089918981319046E-002 0.12309724992122006 + 1.3246998009094868E-002 0.12406430332248571 + 1.3405961985204001E-002 0.12505527203899716 + 1.3566833529026458E-002 0.12607076107852389 + 1.3729635531374771E-002 0.12711139139712180 + 1.3894391157751275E-002 0.12817780034915491 + 1.4061123851644285E-002 0.12927064215131914 + 1.4229857337864023E-002 0.13039058836114983 + 1.4400615625918387E-002 0.13153832837052423 + 1.4573423013429402E-002 0.13271456991468386 + 1.4748304089590561E-002 0.13392003959732343 + 1.4925283738665644E-002 0.13515548343231670 + 1.5104387143529638E-002 0.13642166740266634 + 1.5285639789251989E-002 0.13771937803729584 + 1.5469067466723021E-002 0.13904942300631851 + 1.5654696276323692E-002 0.14041263173544782 + 1.5842552631639570E-002 0.14180985604023841 + 1.6032663263219255E-002 0.14324197078087367 + 1.6225055222377879E-002 0.14470987453824771 + 1.6419755885046423E-002 0.14621449031211112 + 1.6616792955666971E-002 0.14775676624209336 + 1.6816194471134985E-002 0.14933767635243295 + 1.7017988804788598E-002 0.15095822132129247 + 1.7222204670446054E-002 0.15261942927556021 + 1.7428871126491417E-002 0.15432235661208590 + 1.7638017580009307E-002 0.15606808884632883 + 1.7849673790969429E-002 0.15785774148943790 + 1.8063869876461056E-002 0.15969246095483011 + 1.8280636314978598E-002 0.16157342549536752 + 1.8500003950758331E-002 0.16350184617228616 + 1.8722003998167425E-002 0.16547896785707086 + 1.8946668046145448E-002 0.16750607026752354 + 1.9174028062699182E-002 0.16958446903932123 + 1.9404116399451585E-002 0.17171551683440972 + 1.9636965796244996E-002 0.17390060448764316 + 1.9872609385799930E-002 0.17614116219312409 + 2.0111080698429536E-002 0.17843866073177361 + 2.0352413666810686E-002 0.18079461274171099 + 2.0596642630812425E-002 0.18321057403309227 + 2.0843802342382166E-002 0.18568814494912986 + 2.1093927970490766E-002 0.18822897177507567 + 2.1347055106136641E-002 0.19083474819703425 + 2.1603219767410274E-002 0.19350721681254168 + 2.1862458404619211E-002 0.19624817069493095 + 2.2124807905474633E-002 0.19905945501358682 + 2.2390305600340343E-002 0.20194296871227535 + 2.2658989267544415E-002 0.20490066624783490 + 2.2930897138754961E-002 0.20793455939159500 + 2.3206067904420015E-002 0.21104671909600259 + 2.3484540719273046E-002 0.21423927742902571 + 2.3766355207904336E-002 0.21751442957901804 + 2.4051551470399179E-002 0.22087443593283887 + 2.4340170088043980E-002 0.22432162423013263 + 2.4632252129100498E-002 0.22785839179680223 + 2.4927839154649717E-002 0.23148720786082433 + 2.5226973224505504E-002 0.23521061595369935 + 2.5529696903199561E-002 0.23903123640094859 + 2.5836053266037971E-002 0.24295176890522904 + 2.6146085905230414E-002 0.24697499522577018 + 2.6459838936093195E-002 0.25110378195799821 + 2.6777357003326303E-002 0.25534108341737249 + 2.7098685287366232E-002 0.25968994463161765 + 2.7423869510814620E-002 0.26415350444572006 + 2.7752955944944382E-002 0.26873499874422235 + 2.8085991416283727E-002 0.27343776379555157 + 2.8423023313279124E-002 0.27826523972329820 + 2.8764099593038488E-002 0.28322097410957031 + 2.9109268788154941E-002 0.28830862573576305 + 2.9458580013612790E-002 0.29353196846628615 + 2.9812082973776157E-002 0.29889489528103819 + 3.0169827969461459E-002 0.30440142246263796 + 3.0531865905095015E-002 0.31005569394467042 + 3.0898248295956141E-002 0.31586198582746766 + 3.1269027275507635E-002 0.32182471106819321 + 3.1644255602813712E-002 0.32794842435229016 + 3.2023986670047466E-002 0.33423782715361966 + 3.2408274510088056E-002 0.34069777299092785 + 3.2797173804209094E-002 0.34733327288857191 + 3.3190739889859620E-002 0.35414950104975801 + 3.3589028768537928E-002 0.36115180075088021 + 3.3992097113760396E-002 0.36834569046586901 + 3.4400002279125513E-002 0.37573687022984154 + 3.4812802306475002E-002 0.38333122825167565 + 3.5230555934152724E-002 0.39113484778554208 + 3.5653322605362546E-002 0.39915401427179692 + 3.6081162476626912E-002 0.40739522275804790 + 3.6514136426346419E-002 0.41586518561163632 + 3.6952306063462600E-002 0.42457084053519162 + 3.7395733736224131E-002 0.43351935889738319 + 3.7844482541058808E-002 0.44271815439143258 + 3.8298616331551537E-002 0.45217489203445099 + 3.8758199727530140E-002 0.46189749752113840 + 3.9223298124260529E-002 0.47189416694589748 + 3.9693977701751641E-002 0.48217337690793971 + 4.0170305434172646E-002 0.49274389501449178 + 4.0652349099382735E-002 0.50361479079777072 + 4.1140177288575309E-002 0.51479544706196811 + 4.1633859416038234E-002 0.52629557167705943 + 4.2133465729030678E-002 0.53812520983686918 + 4.2639067317779070E-002 0.55029475679943141 + 4.3150736125592407E-002 0.56281497112832357 + 4.3668544959099491E-002 0.57569698845429906 + 4.4192567498608712E-002 0.58895233577720552 + 4.4722878308592000E-002 0.60259294632887350 + 4.5259552848295130E-002 0.61663117501831843 + 4.5802667482474656E-002 0.63107981448135675 + 4.6352299492264375E-002 0.64595211175740863 + 4.6908527086171527E-002 0.66126178561705207 + 4.7471429411205565E-002 0.67702304456457740 + 4.8041086564140065E-002 0.69325060554061746 + 4.8617579602909723E-002 0.70995971335064634 + 4.9200990558144669E-002 0.72716616084594876 + 4.9791402444842384E-002 0.74488630988444871 + 5.0388899274180519E-002 0.76313711309955812 + 5.0993566065470668E-002 0.78193613650604543 + 5.1605488858256346E-002 0.80130158297267573 + 5.2224754724555351E-002 0.82125231659223275 + 5.2851451781250045E-002 0.84180788798027761 + 5.3485669202625076E-002 0.86298856053486095 + 5.4127497233056605E-002 0.88481533769012821 + 5.4777027199853209E-002 0.90730999119759004 + 5.5434351526251480E-002 0.93049509046956858 + 5.6099563744566525E-002 0.95439403302012016 + 5.6772758509501253E-002 0.97903107603938810 + 5.7454031611615303E-002 1.0044313691381226 + 5.8143479990954712E-002 1.0306209882997546 + 5.8841201750846200E-002 1.0576269710779977 + 5.9547296171856279E-002 1.0854773530786321 + 6.0261863725918588E-002 1.1142012057645858 + 6.0985006090629637E-002 1.1438286756240073 + 6.1716826163717119E-002 1.1743910247413734 + 6.2457428077681752E-002 1.2059206728120750 + 6.3206917214613967E-002 1.2384512406412522 + 6.3965400221189364E-002 1.2720175951677222 + 6.4732985023843559E-002 1.3066558960540871 + 6.5509780844129728E-002 1.3424036438839808 + 6.6295898214259311E-002 1.3792997300073713 + 6.7091448992830344E-002 1.4173844880745086 + 6.7896546380744341E-002 1.4566997472987562 + 6.8711304937313311E-002 1.4972888874879562 + 6.9535840596560983E-002 1.5391968958832534 + 7.0370270683719746E-002 1.5824704258433606 + 7.1214713931924412E-002 1.6271578574112060 + 7.2069290499107555E-002 1.6733093597984132 + 7.2934121985096745E-002 1.7209769558216164 + 7.3809331448917950E-002 1.7702145883226843 + 7.4695043426305008E-002 1.8210781886028451 + 7.5591383947420571E-002 1.8736257468982043 + 7.6498480554789666E-002 1.9279173849214688 + 7.7416462321447180E-002 1.9840154304915483 + 7.8345459869304579E-002 2.0419844942691729 + 7.9285605387736144E-002 2.1018915486128535 + 8.0237032652389018E-002 2.1638060085650954 + 8.1199877044217716E-002 2.2277998149740972 + 8.2174275568748234E-002 2.2939475197507617 + 8.3160366875573252E-002 2.3623263732550779 + 8.4158291278080180E-002 2.4330164137996464 + 8.5168190773417182E-002 2.5061005592509540 + 8.6190209062698087E-002 2.5816647007015927 + 8.7224491571450513E-002 2.6597977981781389 + 8.8271185470307961E-002 2.7405919783406212 + 8.9330439695951544E-002 2.8241426341194820 + 9.0402404972303008E-002 2.9105485262255653 + 9.1487233831970688E-002 2.9999118864572156 + 9.2585080637954384E-002 3.0923385227160822 + 9.3696101605609719E-002 3.1879379256301985 + 9.4820454824877082E-002 3.2868233766684329 + 9.5958300282775660E-002 3.3891120576152134 + 9.7109799886168843E-002 3.4949251612578678 + 9.8275117484802929E-002 3.6043880031214188 + 9.9454418894620616E-002 3.7176301340668299 + 0.10064787192135612 3.8347854535483972 + 0.10185564638441226 3.9559923233047609 + 0.10307791414102525 4.0813936812348199 + 0.10431484911071762 4.2111371551856642 + 0.10556662730004610 4.3453751763533450 + 0.10683342682764671 4.4842650919698857 + 0.10811542794957853 4.6279692769205329 + 0.10941281308497353 4.7766552439037993 + 0.11072576684199306 4.9304957517139441 + 0.11205447604409705 5.0896689111902997 + 0.11339912975662626 5.2543582883405771 + 0.11475991931370563 5.4247530041057450 + 0.11613703834547016 5.6010478301922602 + 0.11753068280561586 5.7834432803532803 + 0.11894105099928332 5.9721456964532829 + 0.12036834361127458 6.1673673286012622 + 0.12181276373460993 6.3693264085849766 + 0.12327451689942531 6.5782472157836054 + 0.12475381110221827 6.7943601346771532 + 0.12625085683544496 7.0179017030095991 + 0.12776586711747034 7.2491146495973169 + 0.12929905752288007 7.4882479207054438 + 0.13085064621315445 7.7355566938427023 + 0.13242085396771239 7.9913023777485508 + 0.13400990421532499 8.2557525972670884 + 0.13561802306590873 8.5291811617172169 + 0.13724543934269970 8.8118680152813855 + 0.13889238461481218 9.1040991678430068 + 0.14055909323018975 9.4061666046066481 + 0.14224580234895209 9.7183681727358806 + 0.14395275197713958 10.041007443140879 + 0.14568018500086535 10.374393545441123 + 0.14742834722087556 10.718840974020697 + 0.14919748738752611 11.074669362982101 + 0.15098785723617653 11.442203227693142 + 0.15279971152301047 11.821771670508205 + 0.15463330806128667 12.213708048134279 + 0.15648890775802218 12.618349598002087 + 0.15836677465111854 13.036037020896782 + 0.16026717594693174 13.467114017002533 + 0.16219038205829500 13.911926772421904 + 0.16413666664299464 14.370823393148795 + 0.16610630664271037 14.844153283402223 + 0.16809958232242297 15.332266465173324 + 0.17011677731029215 15.835512835801669 + 0.17215817863801575 16.354241360380271 + 0.17422407678167171 16.888799195800097 + 0.17631476570305188 17.439530743281800 + 0.17843054289148860 18.006776626314949 + 0.18057170940618622 18.590872591030131 + 0.18273856991906057 19.192148326177527 + 0.18493143275808938 19.810926200075027 + 0.18715060995118654 20.447519912124566 + 0.18939641727060055 21.102233056782179 + 0.19166917427784785 21.775357598203886 + 0.19396920436918211 22.467172254180852 + 0.19629683482161206 23.177940788422045 + 0.19865239683947153 23.907910210742664 + 0.20103622560154527 24.657308885271490 + 0.20344866030876391 25.426344547394294 + 0.20589004423246884 26.215202230807929 + 0.20836072476325856 27.024042106759424 + 0.21086105346041778 27.852997238287639 + 0.21339138610194253 28.702171253062243 + 0.21595208273516595 29.571635939223661 + 0.21854350772798806 30.461428769461477 + 0.22116602982072403 31.371550359418841 + 0.22382002217857244 32.301961867379511 + 0.22650586244471543 33.252582343069562 + 0.22922393279405212 34.223286034294276 + 0.23197461998758048 35.213899661022715 + 0.23475831542743153 36.224199667438342 + 0.23757541521256087 37.253909463389739 + 0.24042632019511170 38.302696667607457 + 0.24331143603745273 39.370170366008168 + 0.24623117326990232 40.455878399387281 + 0.24918594734914126 41.559304695814014 + 0.25217617871733067 42.679866664088095 + 0.25520229286193874 43.816912665699469 + 0.25826472037628218 44.969719583849624 + 0.26136389702079765 46.137490509235064 + 0.26450026378504693 47.319352563460335 + 0.26767426695046759 48.514354882121886 + 0.27088635815387335 49.721466780771998 + 0.27413699445171952 50.939576128113117 + 0.27742663838514031 52.167487951872211 + 0.28075575804576208 53.403923303832045 + 0.28412482714231091 54.647518411426752 + 0.28753432506801879 55.896824144118511 + 0.29098473696883514 57.150305823425711 + 0.29447655381246135 58.406343405932390 + 0.29801027245821049 59.663232068847357 + 0.30158639572770918 60.919183227639550 + 0.30520543247644183 62.172326014920657 + 0.30886789766615874 63.420709248997220 + 0.31257431243815281 64.662303919330085 + 0.31632520418741084 65.895006214413669 + 0.32012110663765991 67.116641115245258 + 0.32396255991731143 68.324966574489423 + 0.32785011063631936 69.517678297532314 + 0.33178431196395530 70.692415136759379 + 0.33576572370752239 71.846765104442341 + 0.33979491239201282 72.978272002512526 + 0.34387245134071720 74.084442659144216 + 0.34799892075680600 75.162754752491693 + 0.35217490780588717 76.210665191226596 + 0.35640100669955804 77.225619009949398 + 0.36067781877995292 78.205058725554238 + 0.36500595260531188 79.146434088839001 + 0.36938602403657583 80.047212154981821 + 0.37381865632501493 80.904887588011348 + 0.37830448020091528 81.716993109284132 + 0.38284413396332578 82.481109999435674 + 0.38743826357088590 83.194878568213483 + 0.39208752273373676 83.856008517494729 + 0.39679257300654108 84.462289139354255 + 0.40155408388261982 85.011599312098127 + 0.40637273288921144 85.501917280564342 + 0.41124920568388224 85.931330229771689 + 0.41618419615208824 86.298043679812949 + 0.42117840650591354 86.600390741451079 + 0.42623254738398469 86.836841273649995 + 0.43134733795259206 87.006010974933986 + 0.43652350600802331 87.106670420320640 + 0.44176178808011984 87.137754026506045 + 0.44706292953708149 87.098368893236866 + 0.45242768469152594 86.987803432438554 + 0.45785681690782448 86.805535662846552 + 0.46335109871071861 86.551241020289055 + 0.46891131189524665 86.224799515045589 + 0.47453824763798991 85.826302059250210 + 0.48023270660964601 85.356055789220079 + 0.48599549908896200 84.814588218864799 + 0.49182744507802895 84.202650079231404 + 0.49772937441896553 83.521216723599935 + 0.50370212691199334 82.771488005200865 + 0.50974655243493661 81.954886563614778 + 0.51586351106415618 81.073054484687773 + 0.52205387319692631 80.127848326234329 + 0.52831851967528964 79.121332527215699 + 0.53465834191139250 78.055771241177297 + 0.54107424201432952 76.933618655405809 + 0.54756713291850179 75.757507875658661 + 0.55413793851352311 74.530238472579171 + 0.56078759377568566 73.254762800247946 + 0.56751704490099419 71.934171209900114 + 0.57432724943980640 70.571676292761680 + 0.58121917643308330 69.170596295311640 + 0.58819380655028064 67.734337858043887 + 0.59525213222888429 66.266378234970276 + 0.60239515781563013 64.770247155598383 + 0.60962389970941799 63.249508493872526 + 0.61693938650593139 61.707741909502012 + 0.62434265914400178 60.148524626152934 + 0.63183477105373009 58.575413508117222 + 0.63941678830637516 56.991927592271537 + 0.64708978976605203 55.401531225425430 + 0.65485486724324393 53.807617948594086 + 0.66271312565016316 52.213495259404937 + 0.67066568315796549 50.622370371901717 + 0.67871367135586014 49.037337079602786 + 0.68685823541213087 47.461363813019005 + 0.69510053423707685 45.897282967156208 + 0.70344174064792209 44.347781558078374 + 0.71188304153569626 42.815393250662368 + 0.72042563803412496 41.302491782507055 + 0.72907074569053487 39.811285791864258 + 0.73781959463882030 38.343815040707000 + 0.74667342977448670 36.901948007930578 + 0.75563351093178088 35.487380812440620 + 0.76470111306296262 34.101637411760073 + 0.77387752641971730 32.746071009001049 + 0.78316405673675427 31.421866589765834 + 0.79256202541759568 30.130044500919574 + 0.80207276972260588 28.871464975311863 + 0.81169764295927749 27.646833500492885 + 0.82143801467478927 26.456706925293400 + 0.83129527085088728 25.301500195803253 + 0.84127081410109672 24.181493611748532 + 0.85136606387031033 23.096840495437739 + 0.86158245663675459 22.047575168212827 + 0.87192144611639455 21.033621133548248 + 0.88238450346979169 20.054799371428285 + 0.89297311751142971 19.110836655207297 + 0.90368879492156728 18.201373809617142 + 0.91453306046062488 17.325973836731649 + 0.92550745718615302 16.484129845306853 + 0.93661354667238739 15.675272727796006 + 0.94785290923245469 14.898778538280348 + 0.95922714414324473 14.153975533387024 + 0.97073786987296418 13.440150846809068 + 0.98238672431144025 12.756556776158030 + 0.99417536500317627 12.102416668442023 + 1.0061054693832148 11.476930397371282 + 1.0181787350158140 10.879279431876006 + 1.0303968798360024 10.308631500629136 + 1.0427616423940351 9.7641448619735076 + 1.0552747821027642 9.2449721924597590 + 1.0679380794879978 8.7502641102231689 + 1.0807533364418525 8.2791723517070768 + 1.0937223764791550 7.8308526218242909 + 1.1068470449969057 7.4044671386052121 + 1.1201292095368671 6.9991868937807880 + 1.1335707600513101 6.6141936506724193 + 1.1471736091719262 6.2486817002868600 + 1.1609396924819899 5.9018593957229424 + 1.1748709687917724 5.5729504839665029 + 1.1889694204172745 5.2611952529501025 + 1.2032370534622825 4.9658515104507499 + 1.2176758981038283 4.6861954100488097 + 1.2322880088810748 4.4215221380214853 + 1.2470754649876485 4.1711464737360888 + 1.2620403705674985 3.9344032348685891 + 1.2771848550143092 3.7106476176274534 + 1.2925110732744816 3.4992554411223580 + 1.3080212061537762 3.2996233040913485 + 1.3237174606276196 3.1111686613890073 + 1.3396020701551519 2.9333298269398842 + 1.3556772949970142 2.7655659092678353 + 1.3719454225369769 2.6073566852147882 + 1.3884087676074210 2.4582024170503063 + 1.4050696728187109 2.3176236178335761 + 1.4219305088925365 2.1851607696111066 + 1.4389936749992449 2.0603739988030583 + 1.4562615990992365 1.9428427129398789 + 1.4737367382884281 1.8321652027462254 + 1.4914215791478875 1.7279582134243137 + 1.5093186380976631 1.6298564888557217 + 1.5274304617548358 1.5375122923124560 + 1.5457596272958947 1.4505949071420028 + 1.5643087428234432 1.3687901207607125 + 1.5830804477373255 1.2917996951558823 + 1.6020774131101743 1.2193408269551689 + 1.6213023420674944 1.1511455999736628 + 1.6407579701723050 1.0869604329925868 + 1.6604470658143735 1.0265455253611200 + 1.6803724306041470 0.96967430284391676 + 1.7005368997713946 0.91613286596344801 + 1.7209433425686522 0.86571944290952707 + 1.7415946626794767 0.81824384891093338 + 1.7624937986316283 0.77352694974417568 + 1.7836437242152090 0.73140015147918225 + 1.8050474489057924 0.69170487593095709 + 1.8267080182926627 0.65429206571395782 + 1.8486285145121724 0.61902169814762908 + 1.8708120566863196 0.58576231332989659 + 1.8932618013665563 0.55439055709528251 + 1.9159809429829526 0.52479073943220722 + 1.9389727142987490 0.49685440879954085 + 1.9622403868703351 0.47047994265718102 + 1.9857872715127800 0.44557215440952169 + 2.0096167187709311 0.42204191685436188 + 2.0337321193961833 0.39980580213300049 + 2.0581369048289386 0.37878573808994520 + 2.0828345476868830 0.35890868087255245 + 2.1078285622591268 0.34010630353181903 + 2.1331225050062375 0.32231470032502663 + 2.1587199750663135 0.30547410636860589 + 2.1846246147671065 0.28952863224505121 + 2.2108401101443129 0.27442601313039278 + 2.2373701914660460 0.26011737197822571 + 2.2642186337636359 0.24655699627200831 + 2.2913892573688002 0.23370212783884797 + 2.3188859284572270 0.22151276520473390 + 2.3467125595987151 0.20995147796265681 + 2.3748731103138967 0.19898323262086925 + 2.4033715876376647 0.18857522939813404 + 2.4322120466893180 0.17869674943582908 + 2.4613985912495866 0.16931901190275531 + 2.4909353743445832 0.16041504047708233 + 2.5208265988367193 0.15195953870068651 + 2.5510765180227568 0.14392877371382770 + 2.5816894362390315 0.13630046789241482 + 2.6126697094739013 0.12905369792568716 + 2.6440217459875894 0.12216880088874688 + 2.6757500069394369 0.11562728688178567 + 2.7078590070227113 0.10941175782581478 + 2.7403533151069857 0.10350583202306025 + 2.7732375548882655 9.7894074108720627E-002 + 2.8065164055469265 9.2561930039374962E-002 + 2.8401946024134910 8.7495666781813614E-002 + 2.8742769376424544 8.2682316384319388E-002 + 2.9087682608941603 7.8109624130371091E-002 + 2.9436734800248914 7.3766000492246145E-002 + 2.9789975617851918 6.9640476619017774E-002 + 3.0147455325266108 6.5722663109884116E-002 + 3.0509224789169314 6.2002711839592724E-002 + 3.0875335486639366 5.8471280617884036E-002 + 3.1245839512479052 5.5119500479327184E-002 + 3.1620789586628764 5.1938945413655291E-002 + 3.2000239061668321 4.8921604359685338E-002 + 3.2384241930408360 4.6059855298136547E-002 + 3.2772852833573216 4.3346441290129913E-002 + 3.3166127067576112 4.0774448318867673E-002 + 3.3564120592387043 3.8337284801971676E-002 + 3.3966890039495707 3.6028662651210540E-002 + 3.4374492719969614 3.3842579764908960E-002 + 3.4786986632609262 3.1773303846223455E-002 + 3.5204430472200596 2.9815357447735134E-002 + 3.5626883637866955 2.7963504149484279E-002 + 3.6054406241521382 2.6212735783704595E-002 + 3.6487059116419656 2.4558260625150326E-002 + 3.6924903825816711 2.2995492471096366E-002 + 3.7368002671726464 2.1520040539883753E-002 + 3.7816418703787198 2.0127700121323595E-002 + 3.8270215728232673 1.8814443916415870E-002 + 3.8729458316971415 1.7576414007723685E-002 + 3.9194211816775093 1.6409914405415119E-002 + 3.9664542358576411 1.5311404117476475E-002 + 4.0140516866879352 1.4277490695943610E-002 + 4.0622203069281850 1.3304924214220224E-002 + 4.1109669506113251 1.2390591633669333E-002 + 4.1602985540186630 1.1531511520694225E-002 + 4.2102221366668822 1.0724829078473197E-002 + 4.2607448023068875 9.9678114603858736E-003 + 4.3118737399345717 9.2578433349645769E-003 + 4.3636162248137893 8.5924226749197682E-003 + 4.4159796195115488 7.9691567454178679E-003 + 4.4689713749456894 7.3857582693241273E-003 + 4.5225990314450408 6.8400417495537106E-003 + 4.5768702198223750 6.3299199309911885E-003 + 4.6317926624602457 5.8534003866331993E-003 + 4.6873741744097721 5.4085822146727547E-003 + 4.7436226645026913 4.9936528351681199E-003 + 4.8005461364767177 4.6068848767206773E-003 + 4.8581526901144407 4.2466331452182078E-003 + 4.9164505223958166 3.9113316681819027E-003 + 4.9754479286645594 3.5994908095849962E-003 + 5.0351533038085377 3.3096944511905044E-003 + 5.0955751434542425 3.0405972374864774E-003 + 5.1567220451756874 2.7909218821839145E-003 + 5.2186027097177980 2.5594565349906042E-003 + 5.2812259422344150 2.3450522079894514E-003 + 5.3446006535412307 2.1466202614401440E-003 + 5.4087358613837182 1.9631299491967933E-003 + 5.4736406917203260 1.7936060242001654E-003 + 5.5393243800209726 1.6371264046714435E-003 + 5.6057962725812169 1.4928199017151902E-003 + 5.6730658278521942 1.3598640090432585E-003 + 5.7411426177864238 1.2374827554698074E-003 + 5.8100363291998640 1.1249446207113867E-003 + 5.8797567651502547 1.0215605148668904E-003 + 5.9503138463320617 9.2668182176072538E-004 + 6.0217176124880494 8.3969850611982850E-004 + 6.0939782238378983 7.6003728433121252E-004 + 6.1671059625239559 6.8715985830109286E-004 + 6.2411112340742472 6.2056121171775894E-004 + 6.3160045688831410 5.5976796781549102E-004 + 6.3917966237097303 5.0433680755223404E-004 + 6.4684981831942512 4.5385294695394324E-004 + 6.5461201613925848 4.0792867224685768E-004 + 6.6246736033292883 3.6620193129724903E-004 + 6.7041696865692426 3.2833497980690798E-004 + 6.7846197228080776 2.9401308067096403E-004 + 6.8660351594817781 2.6294325489068171E-004 + 6.9484275813955509 2.3485308244487578E-004 + 7.0318087123723005 2.0948955155600799E-004 + 7.1161904169207721 1.8661795483693983E-004 + 7.2015847019238119 1.6602083086748821E-004 + 7.2880037183469017 1.4749694982217257E-004 + 7.3754597629670684 1.3086034184774518E-004 + 7.4639652801226770 1.1593936696748418E-004 + 7.5535328634841399 1.0257582536550874E-004 + 7.6441752578459541 9.0624106975693323E-005 + 7.7359053609401096 7.9950379363896246E-005 + 7.8287362252713804 7.0431812947512005E-005 + 7.9226810599746411 6.1955842641757300E-005 + 8.0177532326943410 5.4419465057066514E-005 + 8.1139662714866780 4.7728570396482991E-005 + 8.2113338667445070 4.1797308216393475E-005 + 8.3098698731454466 3.6547486219107674E-005 + 8.4095883116231960 3.1908001242677504E-005 + 8.5105033713626632 2.7814301603196053E-005 + 8.6126294118190199 2.4207879928994046E-005 + 8.7159809647608526 2.1035795606064121E-005 + 8.8205727363379864 1.8250225931121291E-005 + 8.9264196091740331 1.5808045044327187E-005 + 9.0335366444841245 1.3670429689147954E-005 + 9.1419390842179400 1.1802490823252609E-005 + 9.2516423532285419 1.0172930082815503E-005 + 9.3626620614672902 8.7537200839348261E-006 + 9.4750140062049031 7.5198075298279680E-006 + 9.5887141742793673 6.4488380815590404E-006 + 9.7037787443707071 5.5209019436838443E-006 + 9.8202240893031600 4.7182991145993793E-006 + 9.9380667783748038 4.0253232546598879E-006 + 10.057323579715288 3.4280631332461082E-006 + 10.178011462671877 2.9142206288173477E-006 + 10.300147600223944 2.4729442733139096E-006 + 10.423749371426620 2.0946773538110471E-006 + 10.548834363883746 1.7710196096971244E-006 + 10.675420376250354 1.4946015924544822E-006 + 10.803525420765364 1.2589707869288574E-006 + 10.933167725814535 1.0584886273317585E-006 + 11.064365738524316 8.8823757767345405E-007 + 11.197138127386612 7.4393748442026398E-007 + 11.331503784915238 6.2187044846908450E-007 + 11.467481830334227 5.1881350361499068E-007 + 11.605091612298244 4.3197842915969176E-007 + 11.744352711645828 3.5895806480494663E-007 + 11.885284944185564 2.9767853616372018E-007 + 12.027908363515797 2.4635683880537736E-007 + 12.172243263877993 2.0346326746806568E-007 + 12.318310183044513 1.6768821469571821E-007 + 12.466129905241054 1.3791289949842439E-007 + 12.615723464103954 1.1318362153688631E-007 + 12.767112145673208 9.2689169670500516E-008 + 12.920317491421271 7.5741045391015430E-008 + 13.075361301318331 6.1756191624531214E-008 + 13.232265636934159 5.0241945584511126E-008 + 13.391052824577351 4.0782960781167013E-008 + 13.551745458472288 3.3029867942328865E-008 + 13.714366403973964 2.6689467499809404E-008 + 13.878938800821658 2.1516267480757228E-008 + 14.045486066431499 1.7305200165850993E-008 + 14.214031899228685 1.3885368796228897E-008 + 14.384600282019436 1.1114691997971857E-008 + 14.557215485403653 8.8753285223173484E-009 + 14.731902071228502 7.0697784516977455E-009 + 14.908684896083253 5.6175692792184894E-009 + 15.087589114836259 4.4524463168673177E-009 + 15.268640184214275 3.5199968103619472E-009 + 15.451863866424855 2.7756460200530530E-009 + 15.637286232821960 2.1829714499172877E-009 + 15.824933667615806 1.7122884501280004E-009 + 16.014832871627203 1.3394666596231021E-009 + 16.207010866086737 1.0449523713261961E-009 + 16.401494996479787 8.1300975332591942E-010 + 16.598312936437523 6.3084124523505498E-010 + 16.797492691674783 4.8815219067105394E-010 + 16.999062603974892 3.7669239089403202E-010 + 17.203051355222566 2.8986803780988052E-010 + 17.409487971485245 2.2242364584251948E-010 + 17.618401827143078 1.7018207340389216E-010 + 17.829822649068802 1.2983261666894012E-010 + 18.043780520857606 9.8758773667039777E-011 + 18.260305887107908 7.4898651765773165E-011 + 18.479429557753214 5.6632158721532976E-011 + 18.701182712446229 4.2690105098452173E-011 + 18.925596904995590 3.2081179085728452E-011 + 19.152704067855549 2.4033455562545421E-011 + 19.382536516669827 1.7947688888465707E-011 + 19.615126954869840 1.3360130076095710E-011 + 19.850508478328290 9.9130182639557069E-012 + 20.088714580068238 7.3312363218311818E-012 + 20.329779155029033 5.4039018251400462E-012 + 20.573736504889393 3.9698968378700067E-012 + 20.820621342948073 2.9065309134504982E-012 + 21.070468799063423 2.1206882554866952E-012 + 21.323314424652196 1.5419378509948916E-012 + 21.579194197748034 1.1171894878754836E-012 + 21.838144528121020 8.0656302138991772E-013 + 22.100202262458449 5.8020652892076635E-013 + 22.365404689607956 4.1585399190044174E-013 + 22.633789545883268 2.9695729071861977E-013 + 22.905395020433840 2.1126260562194683E-013 + 23.180259760679057 1.4972945052765951E-013 + 23.458422877807216 1.0571290148737880E-013 + 23.739923952340916 7.4347246049113101E-014 + 24.024803039768976 5.2083197519497605E-014 + 24.313100676246219 3.6341741731318288E-014 + 24.604857884361184 2.5256224212625109E-014 + 24.900116178973487 1.7480936394555806E-014 + 25.198917573121186 1.2049618170990507E-014 + 25.501304583998650 8.2712793903614094E-015 + 25.807320239006646 5.6538091091270935E-015 + 26.117008081874694 3.8481908952994537E-015 + 26.430412178857203 2.6079352132751825E-015 + 26.747577125003506 1.7597021090957700E-015 + 27.068548050503512 1.1821180474769453E-015 + 27.393370627109569 7.9056717193874692E-016 + 27.722091074634900 5.2631962310043380E-016 + 28.054756167530535 3.4879443539790581E-016 + 28.391413241540860 2.3007783970574648E-016 + 28.732110200439369 1.5105707263326572E-016 + 29.076895522844659 9.8706067280806910E-017 + 29.425818269118757 6.4188663366138307E-017 + 29.778928088348195 4.1539322034496537E-017 + 30.136275225408390 2.6749868542110098E-017 + 30.497910528113309 1.7140337051397280E-017 + 30.863885454450628 1.0927642832943671E-017 + 31.234252079904053 6.9313321181037458E-018 + 31.609063104862916 4.3738445195604552E-018 + 31.988371862121234 2.7456134218914172E-018 + 32.372232324466708 1.7144211438271554E-018 + 32.760699112360321 1.0648048464336765E-018 + 33.153827501708662 6.5776207311000094E-019 + 33.551673431729121 4.0409683696056277E-019 + 33.954293512909892 2.4688285249965079E-019 + 34.361745035064828 1.4998772983060280E-019 + 34.774085975485562 9.0604471122042229E-020 + 35.191375007191404 5.4417854368833261E-020 + 35.613671507277722 3.2493648441605875E-020 + 36.041035565365078 1.9287949908898945E-020 + 36.473527992149407 1.1380622567659765E-020 + 36.911210328055219 6.6741278517640265E-021 + 37.354144851991897 3.8897191719272446E-021 + 37.802394590215762 2.2525141160125088E-021 + 38.256023325298365 1.2958185795865791E-021 + 38.715095605201967 7.4028684781401599E-022 + 39.179676752464417 4.1975666655515013E-022 + 39.649832873493935 2.3601478739394704E-022 + 40.125630867975886 1.3138188857536023E-022 + 40.607138438391615 7.2203454798556436E-023 + 41.094424099652265 3.8972602720385608E-023 + 41.587557188848116 2.0459762500304417E-023 + 42.086607875114311 1.0247608162655809E-023 + 42.591647169615705 4.7008404756308198E-024 + 43.102746935651034 1.7873677463135797E-024 + 43.619979898878874 4.0352417874665604E-025 + 44.143419657665440 0.0000000000000000 diff --git a/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input new file mode 100644 index 000000000..f24856d74 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 F +%endblock + +%block F +Atom.PseudopotentialFile F.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/F_q7/F.hgh b/pseudo-and-pao/GTH_PBE/F_q7/F.hgh new file mode 100644 index 000000000..65e8ebce1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/F_q7/F.hgh @@ -0,0 +1,9 @@ +1 4 +F 7.00 0.214930 -21.573028 3.199776 0.000000 0.000000 +1 + 0.194684 23.743540 +0 + 0.186156 +2 +2 0 2.0 0 +2 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input new file mode 100644 index 000000000..d04b58980 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 +General.SCFMixing 0.2 + +%block SpeciesLabels +1 Fe +%endblock + +%block Fe +Atom.PseudopotentialFile Fe.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh b/pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh new file mode 100644 index 000000000..91e346dcd --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh @@ -0,0 +1,15 @@ +2 4 +Fe 16.00 0.360000 6.756789 -0.228833 0.000000 0.000000 +2 + 0.278263 0.629506 7.913132 + -10.215810 +2 + 0.251383 -7.932133 7.697079 + -9.107307 +1 + 0.222856 -12.385799 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 6.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input new file mode 100644 index 000000000..f88f6a1c1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.06 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh b/pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh new file mode 100644 index 000000000..d94181b77 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh @@ -0,0 +1,15 @@ +2 4 +Ga 13.00 0.490000 0.000000 0.000000 0.000000 0.000000 +3 + 0.416777 10.475690 -4.921768 0.870706 + 7.770178 -2.248152 + 1.784415 +2 + 0.569627 1.777985 0.195860 + -0.231744 +1 + 0.238126 -16.248680 +3 +3 2 10.0 1 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input new file mode 100644 index 000000000..197d1c155 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0035 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh b/pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh new file mode 100644 index 000000000..01313e28b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh @@ -0,0 +1,14 @@ +2 4 +Ga 3.00 0.560000 0.000000 0.000000 0.000000 0.000000 +3 + 0.565866 2.215751 1.032448 -0.760629 + -2.570048 1.963937 + -1.558827 +2 + 0.646716 0.311224 0.613416 + -0.725804 +1 + 0.999425 0.089520 +2 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input new file mode 100644 index 000000000..41696a86b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Ge +%endblock + +%block Ge +Atom.PseudopotentialFile Ge.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh b/pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh new file mode 100644 index 000000000..3dad23419 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh @@ -0,0 +1,14 @@ +2 4 +Ge 4.00 0.540000 0.000000 0.000000 0.000000 0.000000 +3 + 0.421865 7.510241 -0.588108 -1.447976 + -1.595888 3.738657 + -2.967467 +2 + 0.567529 0.913860 0.546875 + -0.647072 +1 + 0.813914 0.197177 +2 +4 0 2.0 0 +4 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input new file mode 100644 index 000000000..152fede07 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 H +%endblock + +%block H +Atom.PseudopotentialFile H.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/H_q1/H.hgh b/pseudo-and-pao/GTH_PBE/H_q1/H.hgh new file mode 100644 index 000000000..5824993c6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/H_q1/H.hgh @@ -0,0 +1,8 @@ +1 4 +H 1.00 0.200000 -4.178900 0.724463 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 +1 +1 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input new file mode 100644 index 000000000..46ecdf000 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 He +%endblock + +%block He +Atom.PseudopotentialFile He.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/He_q2/He.hgh b/pseudo-and-pao/GTH_PBE/He_q2/He.hgh new file mode 100644 index 000000000..2fa5adc68 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/He_q2/He.hgh @@ -0,0 +1,8 @@ +1 4 +He 2.00 0.200000 -9.122144 1.702708 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 +1 +1 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input new file mode 100644 index 000000000..fdbacaf54 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Hf +%endblock + +%block Hf +Atom.PseudopotentialFile Hf.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh b/pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh new file mode 100644 index 000000000..502cd9da7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh @@ -0,0 +1,17 @@ +2 4 +Hf 12.00 0.560000 15.522366 -2.433567 0.000000 0.000000 +3 + 0.311828 -10.910131 27.372646 -14.961570 + -59.672929 38.630607 + -30.662094 +2 + 0.361967 -9.651700 9.223297 + -10.913153 +2 + 0.415791 -2.748915 0.481333 + -0.545781 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 2.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input new file mode 100644 index 000000000..7c86ab7ce --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.05 +General.SCFMixing 0.2 +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Hg +%endblock + +%block Hg +Atom.PseudopotentialFile Hg.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.009 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh b/pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh new file mode 100644 index 000000000..8532e55c1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh @@ -0,0 +1,14 @@ +2 4 +Hg 12.00 0.570000 8.467847 0.000000 0.000000 0.000000 +2 + 0.529787 7.371243 -2.969944 + 3.834181 +2 + 0.635166 3.551161 -1.722909 + 2.038574 +2 + 0.407985 -8.613980 5.007561 + -5.678041 +2 +5 2 10.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input new file mode 100644 index 000000000..cd437d7d9 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 I +%endblock + +%block I +Atom.PseudopotentialFile I.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.01 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/I_q7/I.hgh b/pseudo-and-pao/GTH_PBE/I_q7/I.hgh new file mode 100644 index 000000000..a2f07c222 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/I_q7/I.hgh @@ -0,0 +1,14 @@ +2 4 +I 7.00 0.560000 8.207102 0.000000 0.000000 0.000000 +3 + 0.531928 2.308146 1.003909 -0.959156 + -2.856109 2.476530 + -1.965685 +2 + 0.589182 0.906482 0.425071 + -0.502950 +1 + 0.739721 0.479195 +2 +5 0 2.0 0 +5 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input new file mode 100644 index 000000000..e4da97f1d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/In_q13/In.hgh b/pseudo-and-pao/GTH_PBE/In_q13/In.hgh new file mode 100644 index 000000000..98e6d2da7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q13/In.hgh @@ -0,0 +1,16 @@ +2 4 +In 13.00 0.530000 3.324785 0.000000 0.000000 0.000000 +3 + 0.479495 11.117160 -6.573507 1.506863 + 10.937275 -3.890704 + 3.088151 +2 + 0.569933 4.700614 -2.217064 + 2.623266 +2 + 0.377069 -4.002288 -0.840128 + 0.952616 +3 +4 2 10.0 1 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input new file mode 100644 index 000000000..0e1d5437e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-5 + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/In_q3/In.hgh b/pseudo-and-pao/GTH_PBE/In_q3/In.hgh new file mode 100644 index 000000000..8a101a685 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q3/In.hgh @@ -0,0 +1,14 @@ +2 4 +In 3.00 0.610000 5.086228 0.000000 0.000000 0.000000 +3 + 0.688883 0.562284 0.999004 -0.480938 + -2.071955 1.241777 + -0.985630 +2 + 0.763710 0.108923 0.423278 + -0.500830 +1 + 1.143912 0.116839 +2 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input new file mode 100644 index 000000000..f36f7a0dc --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.05 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh b/pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh new file mode 100644 index 000000000..05c85e7e8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh @@ -0,0 +1,17 @@ +2 4 +Ir 17.00 0.510000 13.410806 -2.341948 0.000000 0.000000 +3 + 0.387264 -2.516285 1.055190 4.675056 + 6.241735 -12.070943 + 9.581014 +2 + 0.346083 -6.526151 7.353184 + -8.700405 +2 + 0.378813 -0.855953 -1.175351 + 1.332723 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input new file mode 100644 index 000000000..41d1efc22 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.013 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh b/pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh new file mode 100644 index 000000000..0fe277acd --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh @@ -0,0 +1,14 @@ +2 4 +Ir 9.00 0.641000 14.581814 0.000000 0.000000 0.000000 +2 + 0.510105 3.715250 -1.262637 + 1.630058 +2 + 0.684892 1.919102 -1.896195 + 2.243608 +2 + 0.471735 -8.856031 3.170253 + -3.594729 +2 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input new file mode 100644 index 000000000..bdc48244e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 K +%endblock + +%block K +Atom.PseudopotentialFile K.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/K_q9/K.hgh b/pseudo-and-pao/GTH_PBE/K_q9/K.hgh new file mode 100644 index 000000000..db985d8dc --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/K_q9/K.hgh @@ -0,0 +1,12 @@ +1 4 +K 9.00 0.400000 -3.363552 -1.086530 0.000000 0.000000 +2 + 0.305318 17.850623 -5.622649 + 7.258808 +2 + 0.316484 7.333780 -2.460945 + 2.911829 +3 +3 0 2.0 1 +3 1 6.0 1 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input new file mode 100644 index 000000000..77c92269d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Kr +%endblock + +%block Kr +Atom.PseudopotentialFile Kr.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.015 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh b/pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh new file mode 100644 index 000000000..c497f8374 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh @@ -0,0 +1,14 @@ +2 4 +Kr 8.00 0.500000 0.000000 0.000000 0.000000 0.000000 +3 + 0.421657 6.465304 0.538660 -1.502601 + -3.139389 3.879700 + -3.079416 +2 + 0.433744 2.601165 0.705110 + -0.834297 +1 + 0.524691 0.635595 +2 +4 0 2.0 0 +4 1 6.0 0 diff --git a/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input new file mode 100644 index 000000000..ed8b57476 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 La +%endblock + +%block La +Atom.PseudopotentialFile La.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/La_q11/La.hgh b/pseudo-and-pao/GTH_PBE/La_q11/La.hgh new file mode 100644 index 000000000..a4a369e9f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/La_q11/La.hgh @@ -0,0 +1,17 @@ +3 4 +La 11.00 0.535000 20.689805 -1.703270 0.000000 0.000000 +2 + 0.561447 -0.028240 1.078598 + -1.392464 +2 + 0.475173 0.268023 0.673285 + -0.796642 +1 + 0.629084 0.380227 +1 + 0.299117 -18.443549 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 1.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input new file mode 100644 index 000000000..6cb5cb3e4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Li +%endblock + +%block Li +Atom.PseudopotentialFile Li.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh b/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh new file mode 100644 index 000000000..a441713a8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh @@ -0,0 +1,9 @@ +1 4 +Li 3.00 0.400000 -14.081155 9.626220 -1.783616 0.085152 +0 +0.0 0.0 +0 +0.0 0.0 +2 +1 0 2.0 1 +2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input new file mode 100644 index 000000000..990db35a4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh b/pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh new file mode 100644 index 000000000..2cae2af43 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh @@ -0,0 +1,10 @@ +1 4 +Mg 10.00 0.192758 -20.575391 3.040167 0.000000 0.000000 +1 + 0.141407 41.047292 +1 + 0.102932 -9.985626 +3 +2 0 2.0 1 +2 1 6.0 1 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input new file mode 100644 index 000000000..32eb2d8d3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh b/pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh new file mode 100644 index 000000000..fd37bae02 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh @@ -0,0 +1,9 @@ +1 4 +Mg 2.00 0.576960 -2.690407 0.000000 0.000000 0.000000 +2 + 0.593924 3.503211 -0.716772 + 0.925348 +1 + 0.707157 0.831158 +1 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input new file mode 100644 index 000000000..259b53844 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mn +%endblock + +%block Mn +Atom.PseudopotentialFile Mn.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh b/pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh new file mode 100644 index 000000000..e764a3bd0 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh @@ -0,0 +1,15 @@ +2 4 +Mn 15.00 0.365000 6.093046 -0.446469 0.000000 0.000000 +2 + 0.295686 1.887120 6.356837 + -8.206641 +2 + 0.245613 -6.570025 7.983360 + -9.446039 +1 + 0.222523 -11.612051 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 5.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input new file mode 100644 index 000000000..e514f9633 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mo +%endblock + +%block Mo +Atom.PseudopotentialFile Mo.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh b/pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh new file mode 100644 index 000000000..15e9eb7c5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh @@ -0,0 +1,16 @@ +2 4 +Mo 14.00 0.430000 28.609368 -4.721803 0.000000 0.000000 +2 + 0.345216 0.146303 2.762005 + -3.565733 +2 + 0.416888 -0.190785 -0.728744 + 0.862262 +2 + 0.420508 1.216814 -2.686463 + 3.046162 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 5.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input new file mode 100644 index 000000000..616da6124 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 N +%endblock + +%block N +Atom.PseudopotentialFile N.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/N_q5/N.hgh b/pseudo-and-pao/GTH_PBE/N_q5/N.hgh new file mode 100644 index 000000000..b1396dc87 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/N_q5/N.hgh @@ -0,0 +1,9 @@ +1 4 +N 5.00 0.283791 -12.415226 1.868096 0.000000 0.000000 +1 + 0.255405 13.630263 +0 + 0.245495 +2 +2 0 2.0 0 +2 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input new file mode 100644 index 000000000..b56e2ccc6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh b/pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh new file mode 100644 index 000000000..ee31a994f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh @@ -0,0 +1,9 @@ +1 4 +Na 1.00 0.713926 -3.151645 0.000000 0.000000 0.000000 +2 + 0.760129 1.912609 -0.167203 + 0.215859 +1 + 0.888469 0.509299 +1 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input new file mode 100644 index 000000000..599182790 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.01 +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh b/pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh new file mode 100644 index 000000000..b50baef73 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh @@ -0,0 +1,10 @@ +1 4 +Na 9.00 0.236523 0.295105 -0.913885 0.000000 0.000000 +1 + 0.143560 34.601492 +1 + 0.129932 -14.277462 +3 +2 0 2.0 1 +2 1 6.0 1 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input new file mode 100644 index 000000000..73dd7037b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Nb +%endblock + +%block Nb +Atom.PseudopotentialFile Nb.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh b/pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh new file mode 100644 index 000000000..a130c8631 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh @@ -0,0 +1,16 @@ +2 4 +Nb 13.00 0.460000 26.275263 -4.578031 0.000000 0.000000 +2 + 0.351169 -1.043719 3.277904 + -4.231756 +2 + 0.405460 -0.662466 -0.907829 + 1.074157 +2 + 0.422122 1.494093 -3.430040 + 3.889299 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 4.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input new file mode 100644 index 000000000..470fd238f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ne +%endblock + +%block Ne +Atom.PseudopotentialFile Ne.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh b/pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh new file mode 100644 index 000000000..ba270a289 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh @@ -0,0 +1,10 @@ +1 4 +Ne 8.00 0.190000 -27.120160 4.360450 0.000000 0.000000 +2 + 0.176059 28.177371 0.833656 + -1.076245 +1 + 0.195475 -0.236294 +2 +2 0 2.0 0 +2 1 6.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input new file mode 100644 index 000000000..69ee65b12 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 +General.SCFMixing 0.2 + +%block SpeciesLabels +1 Ni +%endblock + +%block Ni +Atom.PseudopotentialFile Ni.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh b/pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh new file mode 100644 index 000000000..1ae288fa3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh @@ -0,0 +1,15 @@ +2 4 +Ni 18.00 0.350000 2.102166 0.648484 0.000000 0.000000 +2 + 0.261295 0.622658 9.970227 + -12.871507 +2 + 0.224253 -11.142708 12.429566 + -14.706861 +1 + 0.215348 -12.628146 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 8.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input new file mode 100644 index 000000000..6ad0f4360 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 O +%endblock + +%block O +Atom.PseudopotentialFile O.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/O_q6/O.hgh b/pseudo-and-pao/GTH_PBE/O_q6/O.hgh new file mode 100644 index 000000000..449d64c47 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/O_q6/O.hgh @@ -0,0 +1,9 @@ +1 4 +O 6.00 0.244554 -16.667215 2.487311 0.000000 0.000000 +1 + 0.220956 18.337458 +0 + 0.211332 +2 +2 0 2.0 0 +2 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input new file mode 100644 index 000000000..12d267936 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh b/pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh new file mode 100644 index 000000000..dc6ac301a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh @@ -0,0 +1,17 @@ +2 4 +Os 16.00 0.520000 13.463030 -2.241170 0.000000 0.000000 +3 + 0.390122 -3.274168 2.360031 3.611019 + 2.826535 -9.323610 + 7.400386 +2 + 0.349450 -6.899282 7.529319 + -8.908810 +2 + 0.392842 -0.942683 -1.081570 + 1.226386 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input new file mode 100644 index 000000000..e4570c011 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.009 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh b/pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh new file mode 100644 index 000000000..8e794df9b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh @@ -0,0 +1,14 @@ +2 4 +Os 8.00 0.667000 13.079049 0.000000 0.000000 0.000000 +2 + 0.495760 4.350339 -1.496803 + 1.932364 +2 + 0.701161 1.816696 -1.998159 + 2.364254 +2 + 0.471173 -10.995987 5.979181 + -6.779754 +2 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input new file mode 100644 index 000000000..0ba3f5455 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 P +%endblock + +%block P +Atom.PseudopotentialFile P.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/P_q5/P.hgh b/pseudo-and-pao/GTH_PBE/P_q5/P.hgh new file mode 100644 index 000000000..f0839b498 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/P_q5/P.hgh @@ -0,0 +1,10 @@ +1 4 +P 5.00 0.430000 -5.875943 0.000000 0.000000 0.000000 +2 + 0.396377 11.008862 -3.470356 + 4.480210 +1 + 0.448298 3.056064 +2 +3 0 2.0 0 +3 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input new file mode 100644 index 000000000..a2241942d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Pb +%endblock + +%block Pb +Atom.PseudopotentialFile Pb.hgh +Atom.ZetaForm com +Atom.Cutoffs en +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh b/pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh new file mode 100644 index 000000000..8d3334af3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh @@ -0,0 +1,15 @@ +2 4 +Pb 14.00 0.530000 12.572143 0.000000 0.000000 0.000000 +2 + 0.495549 8.429807 -3.440056 + 4.441093 +2 + 0.569348 4.981506 -2.896399 + 3.427066 +2 + 0.404224 -6.814913 1.837827 + -2.083900 +3 +5 2 10.0 1 +6 0 2.0 0 +6 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input new file mode 100644 index 000000000..dbe0bd2dc --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-5 + +%block SpeciesLabels +1 Pb +%endblock + +%block Pb +Atom.PseudopotentialFile Pb.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0038 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh b/pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh new file mode 100644 index 000000000..d06a04155 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh @@ -0,0 +1,14 @@ +2 4 +Pb 4.00 0.617500 4.672384 0.000000 0.000000 0.000000 +3 + 0.622359 0.879918 2.081148 -1.431257 + -5.014690 3.695490 + -2.933204 +2 + 0.812002 0.153457 0.478898 + -0.566640 +1 + 1.025015 0.301702 +2 +6 0 2.0 0 +6 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input new file mode 100644 index 000000000..c9e2e5c22 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.009 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh b/pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh new file mode 100644 index 000000000..d704fef4a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh @@ -0,0 +1,14 @@ +2 4 +Pd 10.00 0.596000 5.299874 0.000000 0.000000 0.000000 +2 + 0.591950 5.308195 -2.062379 + 2.662520 +2 + 0.666285 2.734584 -1.466970 + 1.735742 +2 + 0.438518 -3.719788 -0.807388 + 0.915492 +2 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input new file mode 100644 index 000000000..165e9dadf --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh b/pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh new file mode 100644 index 000000000..3e3ed32b8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh @@ -0,0 +1,16 @@ +2 4 +Pd 18.00 0.410000 26.783659 -4.931306 0.000000 0.000000 +2 + 0.337971 -0.718729 4.384867 + -5.660838 +2 + 0.415196 -0.046244 -1.077952 + 1.275450 +2 + 0.440270 1.639164 -3.093688 + 3.507912 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input new file mode 100644 index 000000000..a1fcf0024 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Po +%endblock + +%block Po +Atom.PseudopotentialFile Po.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.002 +Atom.dE_large_radius_semicore_hgh 1e-5 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh b/pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh new file mode 100644 index 000000000..12f963597 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh @@ -0,0 +1,14 @@ +2 4 +Po 6.00 0.592500 8.134326 0.000000 0.000000 0.000000 +3 + 0.804224 0.326334 0.105400 0.528094 + 0.722875 -1.363533 + 1.082271 +2 + 0.817037 0.158015 0.375302 + -0.444064 +1 + 0.890149 0.462532 +2 +6 0 2.0 0 +6 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input new file mode 100644 index 000000000..479e18031 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh b/pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh new file mode 100644 index 000000000..8b753ec83 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh @@ -0,0 +1,14 @@ +2 4 +Pt 10.00 0.616000 11.313635 0.000000 0.000000 0.000000 +2 + 0.550904 4.733491 -1.784594 + 2.303901 +2 + 0.674138 2.534798 -1.778066 + 2.103836 +2 + 0.457392 -7.264011 2.558665 + -2.901253 +2 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input new file mode 100644 index 000000000..b386fb4e5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh b/pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh new file mode 100644 index 000000000..a3fa76e8a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh @@ -0,0 +1,18 @@ +2 4 +Pt 18.00 0.500000 8.814323 -0.292509 0.000000 0.000000 +3 + 0.298002 -5.968385 24.212900 -13.789679 + -53.687634 35.604799 + -28.260433 +3 + 0.360172 -6.668659 7.170659 0.766904 + -7.207661 -1.814825 + 1.289806 +2 + 0.340532 -8.589905 9.410122 + -10.670075 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/README.md b/pseudo-and-pao/GTH_PBE/README.md new file mode 100644 index 000000000..6556cf51b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/README.md @@ -0,0 +1,6 @@ +This directory contains GTH/HGH pseudopotentials for the PBE XC functional +based on the data distributed with CP2K (which in turn tabulates the results in +Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005)). + +Note that these are not tested by the CONQUEST developers, and should be treated +with care. In particular, PAO generation is at present in beta phase. diff --git a/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input new file mode 100644 index 000000000..8c9afec74 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input @@ -0,0 +1,33 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rb +%endblock + +%block Rb +Atom.PseudopotentialFile Rb.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock RbBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block RbBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +6.6 +8.6 +13.0 8.3 +13.0 +13.0 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh b/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh new file mode 100644 index 000000000..9ee9d1012 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh @@ -0,0 +1,14 @@ +2 4 +Rb 9.00 0.490000 5.669086 -0.811627 0.000000 0.000000 +2 + 0.281803 21.390732 -8.078667 + 10.429514 +2 + 0.285708 12.256349 -12.198541 + 14.433508 +1 + 0.541797 0.345666 +3 +4 0 2.0 1 +4 1 6.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input new file mode 100644 index 000000000..4813e6e98 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh b/pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh new file mode 100644 index 000000000..dd84ddd2a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh @@ -0,0 +1,17 @@ +2 4 +Re 15.00 0.530000 13.462631 -2.234922 0.000000 0.000000 +3 + 0.393801 -3.717481 3.154779 2.855935 + 0.572376 -7.373992 + 5.852925 +2 + 0.352533 -7.053404 7.566758 + -8.953109 +2 + 0.401868 -0.900024 -1.149171 + 1.303037 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input new file mode 100644 index 000000000..3070f23b9 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh b/pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh new file mode 100644 index 000000000..bf44dff97 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh @@ -0,0 +1,14 @@ +2 4 +Re 7.00 0.693000 11.961942 0.000000 0.000000 0.000000 +2 + 0.463315 6.087009 -2.191380 + 2.829059 +2 + 0.709648 1.815062 -2.354122 + 2.785435 +2 + 0.476065 -12.393710 8.006297 + -9.078287 +2 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input new file mode 100644 index 000000000..4837871b6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh b/pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh new file mode 100644 index 000000000..c0c8ffb6a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh @@ -0,0 +1,16 @@ +2 4 +Rh 17.00 0.420000 26.206793 -4.937383 0.000000 0.000000 +2 + 0.345446 -0.452482 3.892804 + -5.025589 +2 + 0.378380 -0.941112 -0.005699 + 0.006744 +2 + 0.433747 1.574236 -3.012172 + 3.415482 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input new file mode 100644 index 000000000..dd17b9147 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.009 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh b/pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh new file mode 100644 index 000000000..27e1721ee --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh @@ -0,0 +1,14 @@ +2 4 +Rh 9.00 0.619009 4.704544 0.000000 0.000000 0.000000 +2 + 0.613327 4.993205 -1.929782 + 2.491338 +2 + 0.693650 2.532375 -1.280860 + 1.515534 +2 + 0.370038 -16.882604 14.718217 + -16.688889 +2 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input new file mode 100644 index 000000000..f17bdb090 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh b/pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh new file mode 100644 index 000000000..0b5000c23 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh @@ -0,0 +1,16 @@ +2 4 +Ru 16.00 0.430000 26.832391 -5.050497 0.000000 0.000000 +2 + 0.341355 -0.555041 3.715490 + -4.796677 +2 + 0.428271 0.106775 -1.277572 + 1.511643 +2 + 0.438148 1.509217 -2.943054 + 3.337110 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input new file mode 100644 index 000000000..75c1e1c64 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.015 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh b/pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh new file mode 100644 index 000000000..d3d0800c7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh @@ -0,0 +1,14 @@ +2 4 +Ru 8.00 0.612113 5.044893 0.000000 0.000000 0.000000 +2 + 0.642150 4.625564 -1.803349 + 2.328114 +2 + 0.679367 3.233952 -2.421011 + 2.864578 +2 + 0.380597 -15.531655 13.580451 + -15.398783 +2 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input new file mode 100644 index 000000000..dd5eb751d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 S +%endblock + +%block S +Atom.PseudopotentialFile S.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/S_q6/S.hgh b/pseudo-and-pao/GTH_PBE/S_q6/S.hgh new file mode 100644 index 000000000..545d6e6c4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/S_q6/S.hgh @@ -0,0 +1,10 @@ +1 4 +S 6.00 0.420000 -5.986260 0.000000 0.000000 0.000000 +2 + 0.364820 13.143544 -4.241830 + 5.476180 +1 + 0.409480 3.700891 +2 +3 0 2.0 0 +3 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input new file mode 100644 index 000000000..322d23954 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-5 + +%block SpeciesLabels +1 Sb +%endblock + +%block Sb +Atom.PseudopotentialFile Sb.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh b/pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh new file mode 100644 index 000000000..6b151bcc1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh @@ -0,0 +1,14 @@ +2 4 +Sb 5.00 0.590000 7.928521 0.000000 0.000000 0.000000 +3 + 0.556136 1.430478 1.261426 -0.923234 + -3.130133 2.383779 + -1.892066 +2 + 0.622755 0.561472 0.304845 + -0.360698 +1 + 0.889486 0.270869 +2 +5 0 2.0 0 +5 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input new file mode 100644 index 000000000..e12f3107f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Sc +%endblock + +%block Sc +Atom.PseudopotentialFile Sc.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh b/pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh new file mode 100644 index 000000000..15360e434 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh @@ -0,0 +1,15 @@ +2 4 +Sc 11.00 0.385000 8.214900 -0.557059 0.000000 0.000000 +2 + 0.363611 2.646533 3.021084 + -3.900203 +2 + 0.243898 -2.634823 7.992137 + -9.456424 +1 + 0.253206 -8.165948 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 1.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input new file mode 100644 index 000000000..cb7b81c50 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Se +%endblock + +%block Se +Atom.PseudopotentialFile Se.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.015 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh b/pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh new file mode 100644 index 000000000..909ebd995 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh @@ -0,0 +1,14 @@ +2 4 +Se 6.00 0.510000 0.000000 0.000000 0.000000 0.000000 +3 + 0.432460 6.518110 -0.222716 -1.196129 + -1.657978 3.088392 + -2.451335 +2 + 0.470492 2.281262 0.365335 + -0.432271 +1 + 0.625600 0.439799 +2 +4 0 2.0 0 +4 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input new file mode 100644 index 000000000..35912ade0 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Si +%endblock + +%block Si +Atom.PseudopotentialFile Si.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh b/pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh new file mode 100644 index 000000000..7846f7b53 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh @@ -0,0 +1,10 @@ +1 4 +Si 4.00 0.440000 -6.269288 0.000000 0.000000 0.000000 +2 + 0.435634 8.951742 -2.706271 + 3.493781 +1 + 0.497942 2.431277 +2 +3 0 2.0 0 +3 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input new file mode 100644 index 000000000..7f5442a77 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-5 + +%block SpeciesLabels +1 Sn +%endblock + +%block Sn +Atom.PseudopotentialFile Sn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.007 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh b/pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh new file mode 100644 index 000000000..e02a81a4e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh @@ -0,0 +1,14 @@ +2 4 +Sn 4.00 0.605000 6.266782 0.000000 0.000000 0.000000 +3 + 0.566437 1.571181 1.470041 -1.178577 + -3.814770 3.043072 + -2.415363 +2 + 0.641850 0.526898 0.403258 + -0.477141 +1 + 0.990873 0.198766 +2 +5 0 2.0 0 +5 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input new file mode 100644 index 000000000..7ac48569e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input @@ -0,0 +1,33 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Sr +%endblock + +%block Sr +Atom.PseudopotentialFile Sr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock SrBlock +Atom.Cutoffs ra +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block SrBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +6.1 +7.5 +10.97 5.8 +10.97 +10.97 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh b/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh new file mode 100644 index 000000000..0bf089a3c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh @@ -0,0 +1,14 @@ +2 4 +Sr 10.00 0.480000 6.810950 -1.196110 0.000000 0.000000 +2 + 0.275886 21.289719 -7.899034 + 10.197609 +2 + 0.281741 11.709051 -10.965777 + 12.974882 +1 + 0.521089 0.360539 +3 +4 0 2.0 1 +4 1 6.0 1 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input new file mode 100644 index 000000000..60816c171 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ta +%endblock + +%block Ta +Atom.PseudopotentialFile Ta.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh b/pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh new file mode 100644 index 000000000..12a31f3a5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh @@ -0,0 +1,17 @@ +2 4 +Ta 13.00 0.550000 13.385202 -2.253920 0.000000 0.000000 +3 + 0.400883 -4.436709 4.176489 1.875608 + -2.341148 -4.842799 + 3.843852 +2 + 0.356549 -7.624428 8.178955 + -9.677470 +2 + 0.418229 -1.113561 -0.875331 + 0.992532 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 3.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input new file mode 100644 index 000000000..89d570ece --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ta +%endblock + +%block Ta +Atom.PseudopotentialFile Ta.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh b/pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh new file mode 100644 index 000000000..8d3aa2bae --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh @@ -0,0 +1,14 @@ +2 4 +Ta 5.00 0.744000 9.839343 0.000000 0.000000 0.000000 +2 + 0.452397 6.123381 -2.168903 + 2.800042 +2 + 0.751644 1.649701 -2.514810 + 2.975564 +2 + 0.501142 -12.423345 9.014734 + -10.221747 +2 +5 2 3.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input new file mode 100644 index 000000000..1bd1fd4e8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Tc +%endblock + +%block Tc +Atom.PseudopotentialFile Tc.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh b/pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh new file mode 100644 index 000000000..7426f7ff2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh @@ -0,0 +1,16 @@ +2 4 +Tc 15.00 0.430000 27.301999 -4.647157 0.000000 0.000000 +2 + 0.346175 -0.379219 3.340566 + -4.312652 +2 + 0.423468 -0.241516 -0.822150 + 0.972781 +2 + 0.431865 1.218785 -2.674010 + 3.032042 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 5.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input new file mode 100644 index 000000000..f4b8861a2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-5 + +%block SpeciesLabels +1 Te +%endblock + +%block Te +Atom.PseudopotentialFile Te.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.013 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh b/pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh new file mode 100644 index 000000000..097621b13 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh @@ -0,0 +1,14 @@ +2 4 +Te 6.00 0.575000 8.713649 0.000000 0.000000 0.000000 +3 + 0.574922 1.401813 0.978780 -0.486306 + -2.054576 1.255637 + -0.996631 +2 + 0.589891 0.764789 0.323986 + -0.383346 +1 + 0.813389 0.344858 +2 +5 0 2.0 0 +5 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input new file mode 100644 index 000000000..8208f2136 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ti +%endblock + +%block Ti +Atom.PseudopotentialFile Ti.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh b/pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh new file mode 100644 index 000000000..f632fea07 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh @@ -0,0 +1,15 @@ +2 4 +Ti 12.00 0.380000 8.711442 -0.700287 0.000000 0.000000 +2 + 0.337771 2.575264 3.692971 + -4.767605 +2 + 0.242531 -4.630541 8.870875 + -10.496161 +1 + 0.243317 -9.406653 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 2.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input new file mode 100644 index 000000000..daf5115d6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Tl +%endblock + +%block Tl +Atom.PseudopotentialFile Tl.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh b/pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh new file mode 100644 index 000000000..5aae9a6b7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh @@ -0,0 +1,15 @@ +2 4 +Tl 13.00 0.550000 12.290585 0.000000 0.000000 0.000000 +2 + 0.512803 7.190170 -2.863011 + 3.696131 +2 + 0.577115 4.760946 -3.673325 + 4.346337 +2 + 0.393230 -11.012687 6.421592 + -7.281401 +3 +5 2 10.0 1 +6 0 2.0 0 +6 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input new file mode 100644 index 000000000..06450212b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-5 + +%block SpeciesLabels +1 Tl +%endblock + +%block Tl +Atom.PseudopotentialFile Tl.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Tl_q3/Tl.hgh b/pseudo-and-pao/GTH_PBE/Tl_q3/Tl.hgh new file mode 100644 index 000000000..3a00de30c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tl_q3/Tl.hgh @@ -0,0 +1,14 @@ +2 4 +Tl 3.00 0.630000 1.452721 0.000000 0.000000 0.000000 +3 + 0.780768 0.379730 1.209128 -0.458568 + -2.306838 1.184017 + -0.939785 +2 + 0.897050 -0.024236 0.582356 + -0.689053 +1 + 1.093792 0.227642 +2 +6 0 2.0 0 +6 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input new file mode 100644 index 000000000..a55e64174 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 V +%endblock + +%block V +Atom.PseudopotentialFile V.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/V_q13/V.hgh b/pseudo-and-pao/GTH_PBE/V_q13/V.hgh new file mode 100644 index 000000000..a49dfc89a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/V_q13/V.hgh @@ -0,0 +1,15 @@ +2 4 +V 13.00 0.375000 7.474704 -0.370264 0.000000 0.000000 +2 + 0.327795 1.940878 4.725688 + -6.100837 +2 + 0.244766 -5.978167 9.358639 + -11.073291 +1 + 0.241739 -9.499891 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 3.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input new file mode 100644 index 000000000..2ca57fb1a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 W +%endblock + +%block W +Atom.PseudopotentialFile W.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/W_q14/W.hgh b/pseudo-and-pao/GTH_PBE/W_q14/W.hgh new file mode 100644 index 000000000..7bca9117c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/W_q14/W.hgh @@ -0,0 +1,17 @@ +2 4 +W 14.00 0.540000 13.414811 -2.213456 0.000000 0.000000 +3 + 0.397028 -4.141211 3.835423 2.233179 + -1.319244 -5.766044 + 4.576656 +2 + 0.353531 -7.456236 8.112326 + -9.598634 +2 + 0.412107 -0.954661 -1.067446 + 1.210370 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 4.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input new file mode 100644 index 000000000..5a5050b2e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 W +%endblock + +%block W +Atom.PseudopotentialFile W.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.014 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/W_q6/W.hgh b/pseudo-and-pao/GTH_PBE/W_q6/W.hgh new file mode 100644 index 000000000..5fd3093ea --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/W_q6/W.hgh @@ -0,0 +1,14 @@ +2 4 +W 6.00 0.719000 10.699890 0.000000 0.000000 0.000000 +2 + 0.467554 5.803503 -2.070633 + 2.673175 +2 + 0.726665 1.788719 -2.554158 + 3.022121 +2 + 0.499291 -10.598326 6.447893 + -7.311224 +2 +5 2 4.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input new file mode 100644 index 000000000..e406cf592 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Xe +%endblock + +%block Xe +Atom.PseudopotentialFile Xe.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.010 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Xe_q8/Xe.hgh b/pseudo-and-pao/GTH_PBE/Xe_q8/Xe.hgh new file mode 100644 index 000000000..4a2b6a3ea --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Xe_q8/Xe.hgh @@ -0,0 +1,14 @@ +2 4 +Xe 8.00 0.560000 8.036363 0.000000 0.000000 0.000000 +3 + 0.530494 2.232021 1.200358 -0.998498 + -3.173713 2.578111 + -2.046312 +2 + 0.581775 0.796982 0.591233 + -0.699556 +1 + 0.685545 0.560189 +2 +5 0 2.0 0 +5 1 6.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input new file mode 100644 index 000000000..0d484d08c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Y +%endblock + +%block Y +Atom.PseudopotentialFile Y.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh b/pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh new file mode 100644 index 000000000..670f9e558 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh @@ -0,0 +1,16 @@ +2 4 +Y 11.00 0.475000 12.167769 -2.328551 0.000000 0.000000 +2 + 0.246741 23.450272 -8.325357 + 10.747990 +2 + 0.296564 5.978634 -5.852350 + 6.924593 +2 + 0.450456 1.187490 -1.318673 + 1.495235 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 1.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input new file mode 100644 index 000000000..70e3e5b2c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input @@ -0,0 +1,17 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-6 + +%block SpeciesLabels +1 Zn +%endblock + +# We have made the equal energy shift cutoff radius approach +# the default here, as the equal radius approach leaves the +# d orbitals almost entirely identical +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Zn_q12/Zn.hgh b/pseudo-and-pao/GTH_PBE/Zn_q12/Zn.hgh new file mode 100644 index 000000000..6c292b3a3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zn_q12/Zn.hgh @@ -0,0 +1,14 @@ +2 4 +Zn 12.00 0.510000 0.000000 0.000000 0.000000 0.000000 +3 + 0.400316 11.530041 -8.791898 3.145086 + 16.465775 -8.120578 + 6.445509 +2 + 0.543182 2.597195 -0.594263 + 0.703141 +1 + 0.250959 -14.466958 +2 +3 2 10.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input new file mode 100644 index 000000000..ccea41b4b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zn +%endblock + +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Zn_q20/Zn.hgh b/pseudo-and-pao/GTH_PBE/Zn_q20/Zn.hgh new file mode 100644 index 000000000..7a3bd71ae --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zn_q20/Zn.hgh @@ -0,0 +1,15 @@ +2 4 +Zn 20.00 0.340000 0.551885 1.243944 0.000000 0.000000 +2 + 0.243949 -1.347627 12.793131 + -16.515861 +2 + 0.239754 -9.721458 8.071144 + -9.549906 +1 + 0.208552 -14.193809 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 10.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Zn_q20/charge.dat b/pseudo-and-pao/GTH_PBE/Zn_q20/charge.dat new file mode 100644 index 000000000..93cc1e562 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zn_q20/charge.dat @@ -0,0 +1,1241 @@ + 1.6666666666666667E-005 0.26048138973758134 + 1.6866666666666669E-005 0.26048139414278793 + 1.7069066666666666E-005 0.26048139865366948 + 1.7273895466666667E-005 0.26048140327278552 + 1.7481182212266665E-005 0.26048140800275960 + 1.7690956398813869E-005 0.26048141284627729 + 1.7903247875599635E-005 0.26048141780609052 + 1.8118086850106830E-005 0.26048142288501647 + 1.8335503892308114E-005 0.26048142808594088 + 1.8555529939015811E-005 0.26048143341181901 + 1.8778196298284002E-005 0.26048143886567787 + 1.9003534653863409E-005 0.26048144445061699 + 1.9231577069709769E-005 0.26048145016981061 + 1.9462355994546288E-005 0.26048145602651007 + 1.9695904266480844E-005 0.26048146202404515 + 1.9932255117678615E-005 0.26048146816582596 + 2.0171442179090757E-005 0.26048147445534520 + 2.0413499485239847E-005 0.26048148089617906 + 2.0658461479062725E-005 0.26048148749199163 + 2.0906363016811479E-005 0.26048149424653466 + 2.1157239373013216E-005 0.26048150116365032 + 2.1411126245489373E-005 0.26048150824727390 + 2.1668059760435248E-005 0.26048151550143578 + 2.1928076477560471E-005 0.26048152293026366 + 2.2191213395291195E-005 0.26048153053798540 + 2.2457507956034692E-005 0.26048153832893062 + 2.2726998051507107E-005 0.26048154630753395 + 2.2999722028125193E-005 0.26048155447833710 + 2.3275718692462696E-005 0.26048156284599144 + 2.3555027316772248E-005 0.26048157141526029 + 2.3837687644573514E-005 0.26048158019102347 + 2.4123739896308399E-005 0.26048158917827713 + 2.4413224775064099E-005 0.26048159838213908 + 2.4706183472364868E-005 0.26048160780785151 + 2.5002657674033247E-005 0.26048161746078219 + 2.5302689566121644E-005 0.26048162734642938 + 2.5606321840915103E-005 0.26048163747042424 + 2.5913597703006088E-005 0.26048164783853434 + 2.6224560875442161E-005 0.26048165845666627 + 2.6539255605947467E-005 0.26048166933087052 + 2.6857726673218839E-005 0.26048168046734321 + 2.7180019393297461E-005 0.26048169187243025 + 2.7506179626017034E-005 0.26048170355263156 + 2.7836253781529238E-005 0.26048171551460447 + 2.8170288826907588E-005 0.26048172776516654 + 2.8508332292830481E-005 0.26048174031130089 + 2.8850432280344444E-005 0.26048175316015976 + 2.9196637467708580E-005 0.26048176631906855 + 2.9546997117321085E-005 0.26048177979553044 + 2.9901561082728934E-005 0.26048179359722901 + 3.0260379815721685E-005 0.26048180773203522 + 3.0623504373510345E-005 0.26048182220801014 + 3.0990986425992470E-005 0.26048183703340999 + 3.1362878263104375E-005 0.26048185221669107 + 3.1739232802261628E-005 0.26048186776651461 + 3.2120103595888769E-005 0.26048188369175168 + 3.2505544839039439E-005 0.26048190000148763 + 3.2895611377107905E-005 0.26048191670502852 + 3.3290358713633207E-005 0.26048193381190571 + 3.3689843018196804E-005 0.26048195133188184 + 3.4094121134415164E-005 0.26048196927495593 + 3.4503250588028150E-005 0.26048198765136982 + 3.4917289595084490E-005 0.26048200647161335 + 3.5336297070225504E-005 0.26048202574643003 + 3.5760332635068209E-005 0.26048204548682508 + 3.6189456626689025E-005 0.26048206570407018 + 3.6623730106209300E-005 0.26048208640970932 + 3.7063214867483812E-005 0.26048210761556773 + 3.7507973445893614E-005 0.26048212933375725 + 3.7958069127244339E-005 0.26048215157668336 + 3.8413565956771268E-005 0.26048217435705329 + 3.8874528748252526E-005 0.26048219768788150 + 3.9341023093231552E-005 0.26048222158249901 + 3.9813115370350338E-005 0.26048224605456000 + 4.0290872754794543E-005 0.26048227111805050 + 4.0774363227852072E-005 0.26048229678729640 + 4.1263655586586301E-005 0.26048232307697050 + 4.1758819453625333E-005 0.26048235000210224 + 4.2259925287068838E-005 0.26048237757808623 + 4.2767044390513664E-005 0.26048240582069165 + 4.3280248923199835E-005 0.26048243474607008 + 4.3799611910278231E-005 0.26048246437076633 + 4.4325207253201573E-005 0.26048249471172663 + 4.4857109740239988E-005 0.26048252578630926 + 4.5395395057122861E-005 0.26048255761229411 + 4.5940139797808343E-005 0.26048259020789427 + 4.6491421475382040E-005 0.26048262359176538 + 4.7049318533086622E-005 0.26048265778301694 + 4.7613910355483664E-005 0.26048269280122233 + 4.8185277279749481E-005 0.26048272866643279 + 4.8763500607106476E-005 0.26048276539918669 + 4.9348662614391743E-005 0.26048280302052196 + 4.9940846565764450E-005 0.26048284155198881 + 5.0540136724553622E-005 0.26048288101566286 + 5.1146618365248262E-005 0.26048292143415663 + 5.1760377785631248E-005 0.26048296283063310 + 5.2381502319058824E-005 0.26048300522882040 + 5.3010080346887525E-005 0.26048304865302468 + 5.3646201311050174E-005 0.26048309312814394 + 5.4289955726782784E-005 0.26048313867968276 + 5.4941435195504181E-005 0.26048318533376896 + 5.5600732417850222E-005 0.26048323311716631 + 5.6267941206864429E-005 0.26048328205729204 + 5.6943156501346808E-005 0.26048333218223207 + 5.7626474379362967E-005 0.26048338352075823 + 5.8317992071915318E-005 0.26048343610234392 + 5.9017807976778312E-005 0.26048348995718190 + 5.9726021672499641E-005 0.26048354511620286 + 6.0442733932569641E-005 0.26048360161109263 + 6.1168046739760480E-005 0.26048365947431068 + 6.1902063300637604E-005 0.26048371873911025 + 6.2644888060245247E-005 0.26048377943955697 + 6.3396626716968199E-005 0.26048384161054960 + 6.4157386237571822E-005 0.26048390528784038 + 6.4927274872422685E-005 0.26048397050805622 + 6.5706402170891747E-005 0.26048403730871922 + 6.6494878996942457E-005 0.26048410572827113 + 6.7292817544905762E-005 0.26048417580609395 + 6.8100331355444631E-005 0.26048424758253430 + 6.8917535331709969E-005 0.26048432109892722 + 6.9744545755690492E-005 0.26048439639761956 + 7.0581480304758769E-005 0.26048447352199661 + 7.1428458068415889E-005 0.26048455251650654 + 7.2285599565236885E-005 0.26048463342668859 + 7.3153026760019719E-005 0.26048471629919789 + 7.4030863081139958E-005 0.26048480118183487 + 7.4919233438113639E-005 0.26048488812357257 + 7.5818264239370996E-005 0.26048497717458696 + 7.6728083410243449E-005 0.26048506838628627 + 7.7648820411166383E-005 0.26048516181134018 + 7.8580606256100372E-005 0.26048525750371393 + 7.9523573531173580E-005 0.26048535551869861 + 8.0477856413547672E-005 0.26048545591294486 + 8.1443590690510230E-005 0.26048555874449669 + 8.2420913778796364E-005 0.26048566407282625 + 8.3409964744141915E-005 0.26048577195886874 + 8.4410884321071625E-005 0.26048588246505999 + 8.5423814932924472E-005 0.26048599565537323 + 8.6448900712119577E-005 0.26048611159535773 + 8.7486287520665028E-005 0.26048623035217744 + 8.8536122970912987E-005 0.26048635199465220 + 8.9598556446563948E-005 0.26048647659329854 + 9.0673739123922728E-005 0.26048660422037295 + 9.1761823993409791E-005 0.26048673494991414 + 9.2862965881330720E-005 0.26048686885778849 + 9.3977321471906697E-005 0.26048700602173502 + 9.5105049329569568E-005 0.26048714652141253 + 9.6246309921524398E-005 0.26048729043844787 + 9.7401265640582689E-005 0.26048743785648520 + 9.8570080828269696E-005 0.26048758886123613 + 9.9752921798208907E-005 0.26048774354053217 + 1.0094995685978742E-004 0.26048790198437621 + 1.0216135634210488E-004 0.26048806428499871 + 1.0338729261821013E-004 0.26048823053691267 + 1.0462794012962866E-004 0.26048840083697111 + 1.0588347541118422E-004 0.26048857528442487 + 1.0715407711611842E-004 0.26048875398098359 + 1.0843992604151185E-004 0.26048893703087622 + 1.0974120515401000E-004 0.26048912454091577 + 1.1105809961585812E-004 0.26048931662056235 + 1.1239079681124840E-004 0.26048951338198983 + 1.1373948637298340E-004 0.26048971494015438 + 1.1510436020945920E-004 0.26048992141286387 + 1.1648561253197270E-004 0.26049013292084927 + 1.1788343988235637E-004 0.26049034958783629 + 1.1929804116094467E-004 0.26049057154062261 + 1.2072961765487598E-004 0.26049079890915372 + 1.2217837306673451E-004 0.26049103182660077 + 1.2364451354353529E-004 0.26049127042944242 + 1.2512824770605772E-004 0.26049151485754612 + 1.2662978667853043E-004 0.26049176525425283 + 1.2814934411867280E-004 0.26049202176646408 + 1.2968713624809689E-004 0.26049228454473078 + 1.3124338188307406E-004 0.26049255374334290 + 1.3281830246567091E-004 0.26049282952042374 + 1.3441212209525897E-004 0.26049311203802439 + 1.3602506756040208E-004 0.26049340146222050 + 1.3765736837112691E-004 0.26049369796321331 + 1.3930925679158044E-004 0.26049400171543124 + 1.4098096787307945E-004 0.26049431289763397 + 1.4267273948755639E-004 0.26049463169301951 + 1.4438481236140702E-004 0.26049495828933372 + 1.4611743010974393E-004 0.26049529287898182 + 1.4787083927106086E-004 0.26049563565914352 + 1.4964528934231357E-004 0.26049598683188901 + 1.5144103281442136E-004 0.26049634660429971 + 1.5325832520819441E-004 0.26049671518859008 + 1.5509742511069278E-004 0.26049709280223216 + 1.5695859421202104E-004 0.26049747966808506 + 1.5884209734256529E-004 0.26049787601452407 + 1.6074820251067609E-004 0.26049828207557518 + 1.6267718094080424E-004 0.26049869809105070 + 1.6462930711209388E-004 0.26049912430668937 + 1.6660485879743905E-004 0.26049956097429777 + 1.6860411710300824E-004 0.26050000835189707 + 1.7062736650824434E-004 0.26050046670386945 + 1.7267489490634330E-004 0.26050093630111193 + 1.7474699364521942E-004 0.26050141742118921 + 1.7684395756896207E-004 0.26050191034849135 + 1.7896608505978964E-004 0.26050241537439567 + 1.8111367808050713E-004 0.26050293279742992 + 1.8328704221747314E-004 0.26050346292344162 + 1.8548648672408284E-004 0.26050400606576563 + 1.8771232456477182E-004 0.26050456254540078 + 1.8996487245954912E-004 0.26050513269118619 + 1.9224445092906373E-004 0.26050571683998236 + 1.9455138434021249E-004 0.26050631533685537 + 1.9688600095229500E-004 0.26050692853526330 + 1.9924863296372252E-004 0.26050755679724924 + 2.0163961655928723E-004 0.26050820049363432 + 2.0405929195799869E-004 0.26050886000421763 + 2.0650800346149468E-004 0.26050953571797675 + 2.0898609950303264E-004 0.26051022803327362 + 2.1149393269706904E-004 0.26051093735806385 + 2.1403185988943377E-004 0.26051166411010912 + 2.1660024220810701E-004 0.26051240871719378 + 2.1919944511460433E-004 0.26051317161734711 + 2.2182983845597958E-004 0.26051395325906496 + 2.2449179651745136E-004 0.26051475410154112 + 2.2718569807566078E-004 0.26051557461489683 + 2.2991192645256862E-004 0.26051641528041991 + 2.3267086956999948E-004 0.26051727659080359 + 2.3546292000483949E-004 0.26051815905039233 + 2.3828847504489756E-004 0.26051906317543067 + 2.4114793674543639E-004 0.26051998949431748 + 2.4404171198638163E-004 0.26052093854786434 + 2.4697021253021820E-004 0.26052191088955873 + 2.4993385508058076E-004 0.26052290708583026 + 2.5293306134154773E-004 0.26052392771632621 + 2.5596825807764636E-004 0.26052497337418812 + 2.5903987717457812E-004 0.26052604466633505 + 2.6214835570067310E-004 0.26052714221375478 + 2.6529413596908117E-004 0.26052826665179485 + 2.6847766560071017E-004 0.26052941863046614 + 2.7169939758791862E-004 0.26053059881474749 + 2.7495979035897360E-004 0.26053180788490032 + 2.7825930784328135E-004 0.26053304653678816 + 2.8159841953740073E-004 0.26053431548220413 + 2.8497760057184958E-004 0.26053561544920356 + 2.8839733177871179E-004 0.26053694718244691 + 2.9185809976005621E-004 0.26053831144354767 + 2.9536039695717692E-004 0.26053970901143175 + 2.9890472172066306E-004 0.26054114068270362 + 3.0249157838131105E-004 0.26054260727202100 + 3.0612147732188684E-004 0.26054410961248031 + 3.0979493504974950E-004 0.26054564855601153 + 3.1351247427034652E-004 0.26054722497378147 + 3.1727462396159055E-004 0.26054883975661058 + 3.2108191944912965E-004 0.26055049381539924 + 3.2493490248251919E-004 0.26055218808156555 + 3.2883412131230944E-004 0.26055392350749607 + 3.3278013076805721E-004 0.26055570106700826 + 3.3677349233727393E-004 0.26055752175582630 + 3.4081477424532112E-004 0.26055938659207128 + 3.4490455153626500E-004 0.26056129661676380 + 3.4904340615470015E-004 0.26056325289434235 + 3.5323192702855659E-004 0.26056525651319629 + 3.5747071015289930E-004 0.26056730858621580 + 3.6176035867473415E-004 0.26056941025135527 + 3.6610148297883100E-004 0.26057156267221820 + 3.7049470077457679E-004 0.26057376703865398 + 3.7494063718387173E-004 0.26057602456737600 + 3.7943992483007827E-004 0.26057833650259882 + 3.8399320392803923E-004 0.26058070411669010 + 3.8860112237517572E-004 0.26058312871084799 + 3.9326433584367784E-004 0.26058561161579263 + 3.9798350787380185E-004 0.26058815419248421 + 4.0275930996828751E-004 0.26059075783285673 + 4.0759242168790700E-004 0.26059342396057933 + 4.1248353074816189E-004 0.26059615403183306 + 4.1743333311713987E-004 0.26059894953611679 + 4.2244253311454554E-004 0.26060181199707422 + 4.2751184351192014E-004 0.26060474297334468 + 4.3264198563406308E-004 0.26060774405943732 + 4.3783368946167183E-004 0.26061081688663396 + 4.4308769373521190E-004 0.26061396312391305 + 4.4840474606003456E-004 0.26061718447890442 + 4.5378560301275497E-004 0.26062048269886806 + 4.5923103024890808E-004 0.26062385957170020 + 4.6474180261189477E-004 0.26062731692696900 + 4.7031870424323757E-004 0.26063085663697610 + 4.7596252869415646E-004 0.26063448061785088 + 4.8167407903848634E-004 0.26063819083067091 + 4.8745416798694826E-004 0.26064198928261395 + 4.9330361800279169E-004 0.26064587802814104 + 4.9922326141882520E-004 0.26064985917021138 + 5.0521394055585088E-004 0.26065393486152738 + 5.1127650784252114E-004 0.26065810730581296 + 5.1741182593663144E-004 0.26066237875912751 + 5.2362076784787104E-004 0.26066675153120994 + 5.2990421706204552E-004 0.26067122798685960 + 5.3626306766679018E-004 0.26067581054735162 + 5.4269822447879166E-004 0.26068050169188739 + 5.4921060317253694E-004 0.26068530395908424 + 5.5580113041060742E-004 0.26069021994849800 + 5.6247074397553474E-004 0.26069525232218732 + 5.6922039290324136E-004 0.26070040380631498 + 5.7605103761808015E-004 0.26070567719278775 + 5.8296365006949718E-004 0.26071107534093840 + 5.8995921387033098E-004 0.26071660117924761 + 5.9703872443677504E-004 0.26072225770710644 + 6.0420318913001632E-004 0.26072804799662341 + 6.1145362739957660E-004 0.26073397519447444 + 6.1879107092837162E-004 0.26074004252379596 + 6.2621656377951198E-004 0.26074625328612377 + 6.3373116254486625E-004 0.26075261086337864 + 6.4133593649540438E-004 0.26075911871989832 + 6.4903196773334929E-004 0.26076578040451709 + 6.5682035134614956E-004 0.26077259955269583 + 6.6470219556230331E-004 0.26077957988870021 + 6.7267862190905118E-004 0.26078672522783075 + 6.8075076537195975E-004 0.26079403947870500 + 6.8891977455642298E-004 0.26080152664559264 + 6.9718681185110016E-004 0.26080919083080517 + 7.0555305359331342E-004 0.26081703623714231 + 7.1401969023643320E-004 0.26082506717039206 + 7.2258792651927050E-004 0.26083328804189193 + 7.3125898163750179E-004 0.26084170337114754 + 7.4003408941715183E-004 0.26085031778851125 + 7.4891449849015740E-004 0.26085913603792577 + 7.5790147247203942E-004 0.26086816297972704 + 7.6699629014170389E-004 0.26087740359351513 + 7.7620024562340432E-004 0.26088686298108832 + 7.8551464857088533E-004 0.26089654636944815 + 7.9494082435373594E-004 0.26090645911387061 + 8.0448011424598051E-004 0.26091660670105110 + 8.1413387561693235E-004 0.26092699475231801 + 8.2390348212433564E-004 0.26093762902692536 + 8.3379032390982772E-004 0.26094851542541764 + 8.4379580779674578E-004 0.26095965999307397 + 8.5392135749030678E-004 0.26097106892343142 + 8.6416841378019046E-004 0.26098274856188991 + 8.7453843474555239E-004 0.26099470540940051 + 8.8503289596249919E-004 0.26100694612623931 + 8.9565329071404924E-004 0.26101947753587040 + 9.0640113020261793E-004 0.26103230662889515 + 9.1727794376504895E-004 0.26104544056709650 + 9.2828527909023003E-004 0.26105888668757493 + 9.3942470243931246E-004 0.26107265250698308 + 9.5069779886858459E-004 0.26108674572585816 + 9.6210617245500731E-004 0.26110117423305690 + 9.7365144652446797E-004 0.26111594611029054 + 9.8533526388276107E-004 0.26113106963677241 + 9.9715928704935397E-004 0.26114655329396824 + 1.0091251984939468E-003 0.26116240577046229 + 1.0212347008758738E-003 0.26117863596693802 + 1.0334895172863848E-003 0.26119525300127239 + 1.0458913914938211E-003 0.26121226621375698 + 1.0584420881917466E-003 0.26122968517243528 + 1.0711433932500479E-003 0.26124751967857268 + 1.0839971139690481E-003 0.26126577977225318 + 1.0970050793366773E-003 0.26128447573810815 + 1.1101691402887171E-003 0.26130361811118580 + 1.1234911699721821E-003 0.26132321768295352 + 1.1369730640118478E-003 0.26134328550745117 + 1.1506167407799898E-003 0.26136383290758569 + 1.1644241416693501E-003 0.26138487148157818 + 1.1783972313693819E-003 0.26140641310956592 + 1.1925379981458154E-003 0.26142846996036162 + 1.2068484541235647E-003 0.26145105449837547 + 1.2213306355730478E-003 0.26147417949070267 + 1.2359866031999239E-003 0.26149785801438274 + 1.2508184424383226E-003 0.26152210346383181 + 1.2658282637475831E-003 0.26154692955845471 + 1.2810182029125538E-003 0.26157235035044202 + 1.2963904213475050E-003 0.26159838023275117 + 1.3119471064036749E-003 0.26162503394728553 + 1.3276904716805194E-003 0.26165232659326676 + 1.3436227573406852E-003 0.26168027363581142 + 1.3597462304287729E-003 0.26170889091471400 + 1.3760631851939189E-003 0.26173819465344494 + 1.3925759434162454E-003 0.26176820146836327 + 1.4092868547372413E-003 0.26179892837815322 + 1.4261982969940876E-003 0.26183039281349185 + 1.4433126765580173E-003 0.26186261262694727 + 1.4606324286767130E-003 0.26189560610312107 + 1.4781600178208330E-003 0.26192939196903164 + 1.4958979380346837E-003 0.26196398940475435 + 1.5138487132910993E-003 0.26199941805431731 + 1.5320148978505935E-003 0.26203569803686100 + 1.5503990766248001E-003 0.26207284995807079 + 1.5690038655442968E-003 0.26211089492188638 + 1.5878319119308293E-003 0.26214985454249373 + 1.6068858948739986E-003 0.26218975095661162 + 1.6261685256124877E-003 0.26223060683607352 + 1.6456825479198368E-003 0.26227244540071681 + 1.6654307384948758E-003 0.26231529043158330 + 1.6854159073568136E-003 0.26235916628444383 + 1.7056408982450946E-003 0.26240409790364744 + 1.7261085890240366E-003 0.26245011083630942 + 1.7468218920923245E-003 0.26249723124684327 + 1.7677837547974333E-003 0.26254548593184468 + 1.7889971598550019E-003 0.26259490233534094 + 1.8104651257732629E-003 0.26264550856440472 + 1.8321907072825414E-003 0.26269733340515311 + 1.8541769957699313E-003 0.26275040633912983 + 1.8764271197191714E-003 0.26280475756009042 + 1.8989442451558007E-003 0.26286041799119220 + 1.9217315760976714E-003 0.26291741930260104 + 1.9447923550108426E-003 0.26297579392953019 + 1.9681298632709741E-003 0.26303557509071018 + 1.9917474216302250E-003 0.26309679680731513 + 2.0156483906897866E-003 0.26315949392234106 + 2.0398361713780651E-003 0.26322370212046131 + 2.0643142054346014E-003 0.26328945794836089 + 2.0890859758998176E-003 0.26335679883556384 + 2.1141550076106148E-003 0.26342576311576943 + 2.1395248677019410E-003 0.26349639004870318 + 2.1651991661143653E-003 0.26356871984250035 + 2.1911815561077371E-003 0.26364279367663296 + 2.2174757347810316E-003 0.26371865372539344 + 2.2440854435984026E-003 0.26379634318194756 + 2.2710144689215847E-003 0.26387590628297131 + 2.2982666425486430E-003 0.26395738833388899 + 2.3258458422592255E-003 0.26404083573472059 + 2.3537559923663379E-003 0.26412629600655790 + 2.3820010642747330E-003 0.26421381781868492 + 2.4105850770460308E-003 0.26430345101635472 + 2.4395120979705822E-003 0.26439524664924408 + 2.4687862431462307E-003 0.26448925700059400 + 2.4984116780639846E-003 0.26458553561706472 + 2.5283926182007514E-003 0.26468413733931007 + 2.5587333296191619E-003 0.26478511833329743 + 2.5894381295745910E-003 0.26488853612238800 + 2.6205113871294872E-003 0.26499444962019636 + 2.6519575237750402E-003 0.26510291916424827 + 2.6837810140603420E-003 0.26521400655045546 + 2.7159863862290649E-003 0.26532777506843153 + 2.7485782228638131E-003 0.26544428953766080 + 2.7815611615381805E-003 0.26556361634455039 + 2.8149398954766375E-003 0.26568582348038244 + 2.8487191742223583E-003 0.26581098058018621 + 2.8829038043130255E-003 0.26593915896255943 + 2.9174986499647835E-003 0.26607043167045463 + 2.9525086337643595E-003 0.26620487351295918 + 2.9879387373695312E-003 0.26634256110808918 + 3.0237940022179669E-003 0.26648357292662672 + 3.0600795302445816E-003 0.26662798933702458 + 3.0968004846075180E-003 0.26677589265139939 + 3.1339620904228074E-003 0.26692736717264887 + 3.1715696355078798E-003 0.26708249924271171 + 3.2096284711339760E-003 0.26724137729200492 + 3.2481440127875823E-003 0.26740409189006586 + 3.2871217409410351E-003 0.26757073579742363 + 3.3265672018323264E-003 0.26774140401873747 + 3.3664860082543158E-003 0.26791619385722848 + 3.4068838403533666E-003 0.26809520497043760 + 3.4477664464376057E-003 0.26827853942734253 + 3.4891396437948586E-003 0.26846630176686676 + 3.5310093195203957E-003 0.26865859905781647 + 3.5733814313546426E-003 0.26885554096027658 + 3.6162620085308968E-003 0.26905723978850776 + 3.6596571526332699E-003 0.26926381057537524 + 3.7035730384648675E-003 0.26947537113835124 + 3.7480159149264444E-003 0.26969204214712911 + 3.7929921059055636E-003 0.26991394719288569 + 3.8385080111764292E-003 0.27014121285923981 + 3.8845701073105484E-003 0.27037396879493863 + 3.9311849485982736E-003 0.27061234778832649 + 3.9783591679814550E-003 0.27085648584362670 + 4.0260994779972312E-003 0.27110652225909576 + 4.0744126717331955E-003 0.27136259970708387 + 4.1233056237939963E-003 0.27162486431605543 + 4.1727852912795231E-003 0.27189346575461898 + 4.2228587147748794E-003 0.27216855731760958 + 4.2735330193521765E-003 0.27245029601428405 + 4.3248154155844046E-003 0.27273884265867160 + 4.3767132005714162E-003 0.27303436196214492 + 4.4292337589782712E-003 0.27333702262825166 + 4.4823845640860130E-003 0.27364699744987964 + 4.5361731788550429E-003 0.27396446340880160 + 4.5906072570013065E-003 0.27428960177766121 + 4.6456945440853199E-003 0.27462259822446627 + 4.7014428786143420E-003 0.27496364291964465 + 4.7578601931577173E-003 0.27531293064573242 + 4.8149545154756073E-003 0.27567066090975789 + 4.8727339696613180E-003 0.27603703805838548 + 4.9312067772972522E-003 0.27641227139589891 + 4.9903812586248215E-003 0.27679657530507934 + 5.0502658337283172E-003 0.27719016937106622 + 5.1108690237330560E-003 0.27759327850826460 + 5.1721994520178552E-003 0.27800613309038141 + 5.2342658454420671E-003 0.27842896908366987 + 5.2970770355873749E-003 0.27886202818345512 + 5.3606419600144214E-003 0.27930555795403439 + 5.4249696635345970E-003 0.27975981197202693 + 5.4900692994970107E-003 0.28022504997326936 + 5.5559501310909728E-003 0.28070153800333864 + 5.6226215326640669E-003 0.28118954857179862 + 5.6900929910560340E-003 0.28168936081026352 + 5.7583741069487087E-003 0.28220126063437251 + 5.8274745962320915E-003 0.28272554090978136 + 5.8974042913868792E-003 0.28326250162226230 + 5.9681731428835203E-003 0.28381245005202843 + 6.0397912205981197E-003 0.28437570095238007 + 6.1122687152453002E-003 0.28495257673278834 + 6.1856159398282415E-003 0.28554340764653086 + 6.2598433311061843E-003 0.28614853198298862 + 6.3349614510794560E-003 0.28676829626473044 + 6.4109809884924070E-003 0.28740305544950373 + 6.4879127603543196E-003 0.28805317313725742 + 6.5657677134785698E-003 0.28871902178232850 + 6.6445569260403150E-003 0.28940098291092142 + 6.7242916091527971E-003 0.29009944734401799 + 6.8049831084626335E-003 0.29081481542585841 + 6.8866429057641825E-003 0.29154749725813744 + 6.9692826206333497E-003 0.29229791294006108 + 7.0529140120809538E-003 0.29306649281441483 + 7.1375489802259235E-003 0.29385367771980481 + 7.2231995679886384E-003 0.29465991924922591 + 7.3098779628044995E-003 0.29548568001512215 + 7.3975964983581570E-003 0.29633143392111200 + 7.4863676563384522E-003 0.29719766644054790 + 7.5762040682145109E-003 0.29808487490209129 + 7.6671185170330888E-003 0.29899356878248307 + 7.7591239392374835E-003 0.29992427000670452 + 7.8522334265083375E-003 0.30087751325571355 + 7.9464602276264340E-003 0.30185384628196443 + 8.0418177503579543E-003 0.30285383023290602 + 8.1383195633622490E-003 0.30387803998268204 + 8.2359793981225931E-003 0.30492706447223294 + 8.3348111509000677E-003 0.30600150705803808 + 8.4348288847108654E-003 0.30710198586971854 + 8.5360468313273995E-003 0.30822913417673448 + 8.6384793933033267E-003 0.30938360076442623 + 8.7421411460229699E-003 0.31056605031964085 + 8.8470468397752432E-003 0.31177716382620646 + 8.9532114018525417E-003 0.31301763897051177 + 9.0606499386747773E-003 0.31428819055746621 + 9.1693777379388726E-003 0.31558955093712160 + 9.2794102707941424E-003 0.31692247044223382 + 9.3907631940436682E-003 0.31828771783706977 + 9.5034523523721895E-003 0.31968608077775784 + 9.6174937806006600E-003 0.32111836628449486 + 9.7329037059678651E-003 0.32258540122593726 + 9.8496985504394844E-003 0.32408803281609749 + 9.9678949330447558E-003 0.32562712912410269 + 1.0087509672241297E-002 0.32720357959714919 + 1.0208559788308189E-002 0.32881829559703085 + 1.0331062505767883E-002 0.33047221095060242 + 1.0455035255837103E-002 0.33216628251456926 + 1.0580495678907146E-002 0.33390149075499753 + 1.0707461627054035E-002 0.33567884034194789 + 1.0835951166578681E-002 0.33749936075966031 + 1.0965982580577630E-002 0.33936410693271402 + 1.1097574371544558E-002 0.34127415986861592 + 1.1230745264003089E-002 0.34323062731727150 + 1.1365514207171133E-002 0.34523464444781526 + 1.1501900377657180E-002 0.34728737454328756 + 1.1639923182189073E-002 0.34939000971365630 + 1.1779602260375338E-002 0.35154377162771222 + 1.1920957487499847E-002 0.35374991226436331 + 1.2064008977349843E-002 0.35600971468388504 + 1.2208777085078035E-002 0.35832449381969000 + 1.2355282410098979E-002 0.36069559729121148 + 1.2503545799020160E-002 0.36312440623849684 + 1.2653588348608410E-002 0.36561233617914241 + 1.2805431408791706E-002 0.36816083788820919 + 1.2959096585697202E-002 0.37077139830178529 + 1.3114605744725576E-002 0.37344554144488074 + 1.3271981013662278E-002 0.37618482938436326 + 1.3431244785826232E-002 0.37899086320766101 + 1.3592419723256142E-002 0.38186528402799547 + 1.3755528759935222E-002 0.38480977401690880 + 1.3920595105054440E-002 0.38782605746490401 + 1.4087642246315089E-002 0.39091590187101660 + 1.4256693953270876E-002 0.39408111906217907 + 1.4427774280710123E-002 0.39732356634326566 + 1.4600907572078652E-002 0.40064514767872422 + 1.4776118462943589E-002 0.40404781490674602 + 1.4953431884498920E-002 0.40753356898694543 + 1.5132873067112902E-002 0.41110446128255973 + 1.5314467543918251E-002 0.41476259487820782 + 1.5498241154445279E-002 0.41851012593428638 + 1.5684220048298617E-002 0.42234926507911369 + 1.5872430688878208E-002 0.42628227883997349 + 1.6062899857144739E-002 0.43031149111424599 + 1.6255654655430486E-002 0.43443928468185178 + 1.6450722511295646E-002 0.43866810276028878 + 1.6648131181431186E-002 0.44300045060356213 + 1.6847908755608369E-002 0.44743889714637758 + 1.7050083660675664E-002 0.45198607669499974 + 1.7254684664603781E-002 0.45664469066622337 + 1.7461740880579023E-002 0.46141750937597292 + 1.7671281771145977E-002 0.46630737387907029 + 1.7883337152399720E-002 0.47131719786179699 + 1.8097937198228511E-002 0.47644996958890135 + 1.8315112444607266E-002 0.48170875390678336 + 1.8534893793942544E-002 0.48709669430463831 + 1.8757312519469865E-002 0.49261701503540023 + 1.8982400269703496E-002 0.49827302329840573 + 1.9210189072939931E-002 0.50406811148574282 + 1.9440711341815218E-002 0.51000575949434435 + 1.9673999877916997E-002 0.51608953710594252 + 1.9910087876452012E-002 0.52232310643706992 + 2.0149008930969426E-002 0.52871022446139704 + 2.0390797038141072E-002 0.53525474560674302 + 2.0635486602598754E-002 0.54196062442921056 + 2.0883112441829933E-002 0.54883191836695755 + 2.1133709791131907E-002 0.55587279057623151 + 2.1387314308625477E-002 0.56308751285236869 + 2.1643962080328996E-002 0.57048046863855861 + 2.1903689625292936E-002 0.57805615612529826 + 2.2166533900796464E-002 0.58581919144352279 + 2.2432532307606012E-002 0.59377431195455588 + 2.2701722695297279E-002 0.60192637964009221 + 2.2974143367640858E-002 0.61028038459557410 + 2.3249833088052538E-002 0.61884144863043433 + 2.3528831085109180E-002 0.62761482897878185 + 2.3811177058130482E-002 0.63660592212428357 + 2.4096911182828057E-002 0.64582026774308254 + 2.4386074117021986E-002 0.65526355276876735 + 2.4678707006426243E-002 0.66494161558352960 + 2.4974851490503373E-002 0.67486045033981634 + 2.5274549708389400E-002 0.68502621141693154 + 2.5577844304890088E-002 0.69544521801719095 + 2.5884778436548760E-002 0.70612395890643331 + 2.6195395777787359E-002 0.71706909730382706 + 2.6509740527120799E-002 0.72828747592612963 + 2.6827857413446236E-002 0.73978612219170670 + 2.7149791702407604E-002 0.75157225358984581 + 2.7475589202836485E-002 0.76365328322108128 + 2.7805296273270538E-002 0.77603682551444386 + 2.8138959828549776E-002 0.78873070212780116 + 2.8476627346492363E-002 0.80174294803762691 + 2.8818346874650288E-002 0.81508181782482247 + 2.9164167037146079E-002 0.82875579216340600 + 2.9514137041591847E-002 0.84277358451915030 + 2.9868306686090938E-002 0.85714414806551575 + 3.0226726366324046E-002 0.87187668282446684 + 3.0589447082719923E-002 0.88698064304005630 + 3.0956520447712552E-002 0.90246574479291086 + 3.1327998693085120E-002 0.91834197386409322 + 3.1703934677402124E-002 0.93461959385705984 + 3.2084381893530967E-002 0.95130915458678489 + 3.2469394476253327E-002 0.96842150074542444 + 3.2859027209968382E-002 0.98596778085422843 + 3.3253335536487995E-002 1.0039594565117518 + 3.3652375562925836E-002 1.0224083119487648 + 3.4056204069680969E-002 1.0413264639006254 + 3.4464878518517122E-002 1.0607263718082602 + 3.4878457060739353E-002 1.0806208483592452 + 3.5296998545468208E-002 1.1010230703809532 + 3.5720562528013845E-002 1.1219465900980439 + 3.6149209278349997E-002 1.1434053467670766 + 3.6582999789690186E-002 1.1654136787013829 + 3.7021995787166487E-002 1.1879863356998548 + 3.7466259736612467E-002 1.2111384918936803 + 3.7915854853451843E-002 1.2348857590255728 + 3.8370845111693253E-002 1.2592442001765072 + 3.8831295253033554E-002 1.2842303439554397 + 3.9297270796069976E-002 1.3098611991680240 + 3.9768838045622798E-002 1.3361542699808209 + 4.0246064102170298E-002 1.3631275715980098 + 4.0729016871396323E-002 1.3907996464681804 + 4.1217765073853101E-002 1.4191895810392763 + 4.1712378254739321E-002 1.4483170230803486 + 4.2212926793796179E-002 1.4782021995893229 + 4.2719481915321759E-002 1.5088659353065412 + 4.3232115698305602E-002 1.5403296718544437 + 4.3750901086685293E-002 1.5726154875242975 + 4.4275911899725497E-002 1.6057461177315291 + 4.4807222842522226E-002 1.6397449761617258 + 4.5344909516632483E-002 1.6746361766300724 + 4.5889048430832045E-002 1.7104445556774766 + 4.6439717012002064E-002 1.7471956959273534 + 4.6996993616146066E-002 1.7849159502275553 + 4.7560957539539844E-002 1.8236324666025350 + 4.8131689030014302E-002 1.8633732140415458 + 4.8709269298374505E-002 1.9041670091490410 + 4.9293780529954978E-002 1.9460435436842949 + 4.9885305896314465E-002 1.9890334130175749 + 5.0483929567070172E-002 2.0331681455309467 + 5.1089736721875043E-002 2.0784802329922085 + 5.1702813562537572E-002 2.1250031619310605 + 5.2323247325288050E-002 2.1727714460469842 + 5.2951126293191438E-002 2.2218206596789400 + 5.3586539808709761E-002 2.2721874723672344 + 5.4229578286414309E-002 2.3239096845385103 + 5.4880333225851209E-002 2.3770262643449414 + 5.5538897224561457E-002 2.4315773856891929 + 5.6205363991256217E-002 2.4876044674669120 + 5.6879828359151327E-002 2.5451502140586215 + 5.7562386299461067E-002 2.6042586571031219 + 5.8253134935054636E-002 2.6649751985844743 + 5.8952172554275317E-002 2.7273466552646930 + 5.9659598624926549E-002 2.7914213044939991 + 6.0375513808425700E-002 2.8572489314303811 + 6.1100019974126833E-002 2.9248808776998731 + 6.1833220213816389E-002 2.9943700915283564 + 6.2575218856382106E-002 3.0657711793752593 + 6.3326121482658732E-002 3.1391404590986691 + 6.4086034940450676E-002 3.2145360146805730 + 6.4855067359735993E-002 3.2920177525397181 + 6.5633328168052868E-002 3.3716474594584041 + 6.6420928106069532E-002 3.4534888621481925 + 6.7217979243342288E-002 3.5376076884774568 + 6.8024594994262430E-002 3.6240717303820906 + 6.8840890134193602E-002 3.7129509084784615 + 6.9666980815803969E-002 3.8043173383949775 + 7.0502984585593523E-002 3.8982453988361532 + 7.1349020400620689E-002 3.9948118013897407 + 7.2205208645428176E-002 4.0940956620842082 + 7.3071671149173220E-002 4.1961785746998270 + 7.3948531202963338E-002 4.3011446858324387 + 7.4835913577398938E-002 4.4090807717044882 + 7.5733944540327766E-002 4.5200763167124149 + 7.6642751874811607E-002 4.6342235936940721 + 7.7562464897309391E-002 4.7516177458935616 + 7.8493214476077128E-002 4.8723568705942073 + 7.9435133049789955E-002 4.9965421043827725 + 8.0388354646387480E-002 5.1242777100001247 + 8.1353014902144166E-002 5.2556711647249053 + 8.2329251080969945E-002 5.3908332502269589 + 8.3317202093941486E-002 5.5298781438171423 + 8.4317008519068828E-002 5.6729235110089373 + 8.5328812621297698E-002 5.8200905992953178 + 8.6352758372753163E-002 5.9715043330308344 + 8.7388991473226249E-002 6.1272934092953122 + 8.8437659370904989E-002 6.2875903946001026 + 8.9498911283355909E-002 6.4525318222813528 + 9.0572898218756068E-002 6.6222582904074532 + 9.1659772997381192E-002 6.7969145600084815 + 9.2759690273349807E-002 6.9766496534157305 + 9.3872806556629884E-002 7.1616169524769200 + 9.4999280235309499E-002 7.3519742963899013 + 9.6139271598133264E-002 7.5478840788724257 + 9.7292942857310910E-002 7.7495133443587072 + 9.8460458171598528E-002 7.9570338828851961 + 9.9641983669657749E-002 8.1706223232971187 + 0.10083768747369369 8.3904602243753317 + 0.10204773972337790 8.6167341634476564 + 0.10327231260005849 8.8496358220125710 + 0.10451158035125925 9.0893620678638190 + 0.10576571931547440 9.3361150331624092 + 0.10703490794725996 9.5901021878590154 + 0.10831932684262714 9.8515364078223637 + 0.10961915876473872 10.120636036980404 + 0.11093458866991544 10.397624942727964 + 0.11226580373395449 10.682732563800434 + 0.11361299337876200 10.976193949754554 + 0.11497634929930721 11.278249791136348 + 0.11635606549089876 11.589146439352907 + 0.11775233827678960 11.909135915197403 + 0.11916536633611113 12.238475904907522 + 0.12059535073214432 12.577429742564222 + 0.12204249494093013 12.926266377563095 + 0.12350700488022134 13.285260325812359 + 0.12498908893878406 13.654691603230683 + 0.12648895800604931 14.034845640036126 + 0.12800682550212197 14.426013174232358 + 0.12954290740814750 14.828490122612635 + 0.13109742229704510 15.242577427514217 + 0.13267059136460971 15.668580877468393 + 0.13426263846098510 16.106810899803794 + 0.13587379012251677 16.557582323172163 + 0.13750427560398704 17.021214107881143 + 0.13915432691123494 17.498029041834581 + 0.14082417883416984 17.988353399800243 + 0.14251406898017971 18.492516563649346 + 0.14422423780794191 19.010850601141815 + 0.14595492866163731 19.543689800767556 + 0.14770638780557677 20.091370160098762 + 0.14947886445924377 20.654228825062667 + 0.15127261083275478 21.232603477511027 + 0.15308788216274791 21.826831668440011 + 0.15492493674870070 22.437250094209919 + 0.15678403598968518 23.064193813123417 + 0.15866544442156150 23.707995399751766 + 0.16056942975462002 24.368984034446576 + 0.16249626291167554 25.047484525548104 + 0.16444621806661575 25.743816261897909 + 0.16641957268341523 26.458292093383943 + 0.16841660755561599 27.191217137398873 + 0.17043760684628348 27.942887509269365 + 0.17248285812843897 28.713588974925504 + 0.17455265242598000 29.503595524319206 + 0.17664728425509188 30.313167864375469 + 0.17876705166615306 31.142551830567236 + 0.18091225628614699 31.991976716544986 + 0.18308320336158054 32.861653521627638 + 0.18528020180191959 33.751773116369662 + 0.18750356422354272 34.662504326864067 + 0.18975360699422500 35.593991938914627 + 0.19203065027815580 36.546354623724859 + 0.19433501808149378 37.519682787294435 + 0.19666703829847179 38.514036346290766 + 0.19902704275805322 39.529442433778591 + 0.20141536727114995 40.565893038834744 + 0.20383235167840386 41.623342584760607 + 0.20627833989854444 42.701705451321637 + 0.20875367997732708 43.800853447201867 + 0.21125872413705513 44.920613239658444 + 0.21379382882669989 46.060763749197321 + 0.21635935477262003 47.221033517972849 + 0.21895566702989158 48.401098061535244 + 0.22158313503425037 49.600577214519184 + 0.22424213265466111 50.819032481872391 + 0.22693303824651717 52.055964408278619 + 0.22965623470547550 53.310809979517465 + 0.23241210952194130 54.582940070627814 + 0.23520105483620432 55.871656956898690 + 0.23802346749423892 57.176191904886664 + 0.24087974910416990 58.495702861851910 + 0.24377030609341963 59.829272263197474 + 0.24669554976654079 61.175904978685118 + 0.24965589636373942 62.534526419367523 + 0.25265176712010440 63.903980828302778 + 0.25568358832554539 65.283029779196724 + 0.25875179138545201 66.670350908120824 + 0.26185681288207757 68.064536904367614 + 0.26499909463666221 69.464094787299146 + 0.26817908377230226 70.867445496701635 + 0.27139723277757005 72.272923824644252 + 0.27465399957090059 73.678778717116714 + 0.27794984756575147 75.083173973761745 + 0.28128524573654062 76.484189373769951 + 0.28466066868537931 77.879822255417352 + 0.28807659670960351 79.267989575752594 + 0.29153351587011889 80.646530475497968 + 0.29503191806056045 82.013209372264939 + 0.29857230107728677 83.365719602596016 + 0.30215516869021436 84.701687630068164 + 0.30578103071449714 86.018677832629251 + 0.30945040308307126 87.314197877404780 + 0.31316380792006776 88.585704685358337 + 0.31692177361510870 89.830610981364160 + 0.32072483489849013 91.046292417480686 + 0.32457353291727165 92.230095248574330 + 0.32846841531227905 93.379344530127014 + 0.33241003629602661 94.491352798366847 + 0.33639895673157910 95.563429183219554 + 0.34043574421235762 96.592888895610599 + 0.34452097314290614 97.577063023040182 + 0.34865522482062117 98.513308561942139 + 0.35283908751846815 99.399018612917970 + 0.35707315656868999 100.23163266622450 + 0.36135803444751446 101.00864691031518 + 0.36569433086088482 101.72762450580699 + 0.37008266283121494 102.38620578046860 + 0.37452365478518967 102.98211831652669 + 0.37901793864261218 103.51318691808922 + 0.38356615390632309 103.97734346160809 + 0.38816894775319916 104.37263664380114 + 0.39282697512623771 104.69724164721609 + 0.39754089882775279 104.94946974213755 + 0.40231138961368534 105.12777783420815 + 0.40713912628904980 105.23077795034874 + 0.41202479580451856 105.25724663279945 + 0.41696909335417232 105.20613418463793 + 0.42197272247442252 105.07657368277341 + 0.42703639514411584 104.86788964901544 + 0.43216083188584548 104.57960624890977 + 0.43734676186847510 104.21145487355099 + 0.44259492301089698 103.76338095254778 + 0.44790606208702799 103.23554984699381 + 0.45328093483207177 102.62835167911049 + 0.45872030605005687 101.94240496910110 + 0.46422494972265776 101.17855896824040 + 0.46979564911932997 100.33789459879043 + 0.47543319690876135 99.421723934543394 + 0.48113839527166669 98.431588179401871 + 0.48691205601492693 97.369254124484499 + 0.49275500068710543 96.236709086108903 + 0.49866806069535097 95.036154347288047 + 0.50465207742369544 93.769997143873567 + 0.51070790235278007 92.440841253163768 + 0.51683639718101282 91.051476257726208 + 0.52303843394718519 89.604865570457278 + 0.52931489515455166 88.104133318629138 + 0.53566667389640565 86.552550194944558 + 0.54209467398316280 84.953518392507192 + 0.54859981007096104 83.310555748154343 + 0.55518300779181295 81.627279224790740 + 0.56184520388531389 79.907387868215409 + 0.56858734633193797 78.154645377409310 + 0.57541039448792142 76.372862429331249 + 0.58231531922177582 74.565878899924328 + 0.58930310305243749 72.737546122261591 + 0.59637474028906701 70.891709320547108 + 0.60353123717253498 69.032190355059313 + 0.61077361201860580 67.162770908128792 + 0.61810289536282936 65.287176234925326 + 0.62552013010718366 63.409059595281875 + 0.63302637166846909 61.531987474108398 + 0.64062268812849110 59.659425688255226 + 0.64831016038603329 57.794726467119986 + 0.65608988231066490 55.941116582983760 + 0.66396296089839324 54.101686595184326 + 0.67193051642917434 52.279381259932514 + 0.67999368262632465 50.476991145020577 + 0.68815360681783977 48.697145476024929 + 0.69641145009965422 46.942306228026460 + 0.70476838750085036 45.214763464516579 + 0.71322560815085967 43.516631913169633 + 0.72178431544867050 41.849848756688935 + 0.73044572723405488 40.216172606094489 + 0.73921107596086388 38.617183613727313 + 0.74808160887239339 37.054284674014227 + 0.75705858817886251 35.528703651735448 + 0.76614329123700919 34.041496570256008 + 0.77533701073185235 32.593551685964371 + 0.78464105486063496 31.185594370058936 + 0.79405674751896294 29.818192714856782 + 0.80358542848919101 28.491763778976182 + 0.81322845363106022 27.206580384067177 + 0.82298719507463336 25.962778375201626 + 0.83286304141552936 24.760364257555072 + 0.84285739791251479 23.599223123560293 + 0.85297168668746526 22.479126787224693 + 0.86320734692771539 21.399742045698076 + 0.87356583509084840 20.360638992362329 + 0.88404862511193738 19.361299310592699 + 0.89465720861328124 18.401124482799116 + 0.90539309511664112 17.479443855280802 + 0.91625781225803948 16.595522505699844 + 0.92725290600513655 15.748568866480014 + 0.93837994087719867 14.937742064047823 + 0.94964050016772550 14.162158940434821 + 0.96103618616973707 13.420900730253377 + 0.97256862040377434 12.713019372334344 + 0.98423944384862028 12.037543441292998 + 0.99605031717480241 11.393483689885633 + 1.0080029209809005 10.779838198176002 + 1.0200989560326719 10.195597130195459 + 1.0323401435050645 9.6397471029188928 + 1.0447282252271239 9.1112751759714445 + 1.0572649639298499 8.6091724735203723 + 1.0699521434970087 8.1324374522997296 + 1.0827915692189716 7.6800788316788156 + 1.0957850680495997 7.2511182031494235 + 1.1089344888661954 6.8445923376058388 + 1.1222417027325904 6.4595552093689852 + 1.1357086031653800 6.0950797561105112 + 1.1493371064033653 5.7502593937143400 + 1.1631291516802063 5.4242093047235080 + 1.1770867015003674 5.1160675184114552 + 1.1912117419183723 4.8249957997384927 + 1.2055062828213936 4.5501803635523519 + 1.2199723582152486 4.2908324294092850 + 1.2346120265138321 4.0461886313669275 + 1.2494273708319987 3.8155112960647726 + 1.2644204992819834 3.5980886013890228 + 1.2795935452733658 3.3932346270388734 + 1.2949486678166469 3.2002893073846197 + 1.3104880518304471 3.0186182961501378 + 1.3262139084524109 2.8476127516635570 + 1.3421284753538405 2.6866890507104051 + 1.3582340170580873 2.5352884383861891 + 1.3745328252627853 2.3928766207819572 + 1.3910272191659370 2.2589433068375007 + 1.4077195457959286 2.1330017052594932 + 1.4246121803454805 2.0145879820152963 + 1.4417075265096246 1.9032606835708306 + 1.4590080168277408 1.7986001307356079 + 1.4765161130296747 1.7002077876997796 + 1.4942343063860315 1.6077056105927428 + 1.5121651180626619 1.5207353796523324 + 1.5303110994794147 1.4389580188635811 + 1.5486748326731683 1.3620529067030436 + 1.5672589306652445 1.2897171814034978 + 1.5860660378332283 1.2216650439351586 + 1.6050988302872278 1.1576270616791622 + 1.6243600162506755 1.0973494755490592 + 1.6438523364456814 1.0405935130940605 + 1.6635785644830305 0.98713470989677976 + 1.6835415072568276 0.93676224135675101 + 1.7037440053439075 0.88927826673649002 + 1.7241889334080354 0.84449728249490241 + 1.7448792006089326 0.80224550994301769 + 1.7658177510162407 0.76236027035883192 + 1.7870075640284333 0.72468939773267482 + 1.8084516547967755 0.68909066490264947 + 1.8301530746543377 0.65543122891969374 + 1.8521149115501874 0.62358709616846975 + 1.8743402904887907 0.59344260762305556 + 1.8968323739746571 0.56488994447751051 + 1.9195943624623539 0.53782865426506155 + 1.9426294948118998 0.51216519746556777 + 1.9659410487496438 0.48781251449856494 + 1.9895323413346404 0.46468961290826211 + 2.0134067294306539 0.44272117446663473 + 2.0375676101838227 0.42183718185070290 + 2.0620184215060298 0.40197256448943608 + 2.0867626425641030 0.38306686312376370 + 2.1118037942748695 0.36506391257931481 + 2.1371454398061691 0.34791154221495540 + 2.1627911850838442 0.33156129348044916 + 2.1887446793048477 0.31596815399292111 + 2.2150096154565069 0.30109030752386540 + 2.2415897308419863 0.28688889927556471 + 2.2684888076120910 0.27332781581759358 + 2.2957106733034336 0.26037347905013747 + 2.3232592013830757 0.24799465356071171 + 2.3511383117996738 0.23616226674418081 + 2.3793519715412672 0.22484924106236293 + 2.4079041951997637 0.21403033782862640 + 2.4367990455421622 0.20368201191442017 + 2.4660406340886651 0.19378227678828958 + 2.4956331216977303 0.18431057931335179 + 2.5255807191581043 0.17524768374614016 + 2.5558876877880032 0.16657556439789331 + 2.5865583400414556 0.15827730643856613 + 2.6175970401219546 0.15033701434379823 + 2.6490082046034193 0.14273972750561195 + 2.6807963030586568 0.13547134254851070 + 2.7129658586953624 0.12851854191377129 + 2.7455214489997082 0.12186872829588134 + 2.7784677063877061 0.11550996453612231 + 2.8118093188643547 0.10943091859915836 + 2.8455510306907286 0.10362081327897696 + 2.8796976430590187 9.8069380300608661E-002 + 2.9142540147757239 9.2766818503571422E-002 + 2.9492250629530337 8.7703755811914530E-002 + 2.9846157637084718 8.2871214713956656E-002 + 3.0204311528729750 7.8260580992271483E-002 + 3.0566763267074473 7.3863575461119352E-002 + 3.0933564426279374 6.9672228484273929E-002 + 3.1304767199394745 6.5678857061030979E-002 + 3.1680424405787444 6.1876044282052858E-002 + 3.2060589498656911 5.8256620969588710E-002 + 3.2445316572640812 5.4813649328499366E-002 + 3.2834660371512516 5.1540408445409344E-002 + 3.3228676295970625 4.8430381483241407E-002 + 3.3627420411522286 4.5477244427385370E-002 + 3.4030949456460577 4.2674856247888387E-002 + 3.4439320849938060 4.0017250349388099E-002 + 3.4852592700137337 3.7498627187152224E-002 + 3.5270823812539001 3.5113347933630114E-002 + 3.5694073698289484 3.2855929085479095E-002 + 3.6122402582668913 3.0721037906226493E-002 + 3.6555871413660959 2.8703488604671257E-002 + 3.6994541870624915 2.6798239153938561E-002 + 3.7438476373072365 2.5000388660867030E-002 + 3.7887738089549257 2.3305175200223672E-002 + 3.8342390946623865 2.1707974033167200E-002 + 3.8802499637983372 2.0204296134462028E-002 + 3.9268129633639122 1.8789786958213126E-002 + 3.9739347189242813 1.7460225377341241E-002 + 4.0216219355513747 1.6211522737641811E-002 + 4.0698813987779863 1.5039721973028986E-002 + 4.1187199755633239 1.3940996734417630E-002 + 4.1681446152700863 1.2911650490580882E-002 + 4.2181623506533290 1.1948115565175029E-002 + 4.2687802988611638 1.1046952079882997E-002 + 4.3200056624474996 1.0204846779222575E-002 + 4.3718457303968723 9.4186117179364710E-003 + 4.4243078791616295 8.6851827969671811E-003 + 4.4773995737115708 8.0016181387737861E-003 + 4.5311283685961126 7.3650962971277371E-003 + 4.5855019090192686 6.7729143004975571E-003 + 4.6405279319274939 6.2224855316788969E-003 + 4.6962142671106255 5.7113374494308679E-003 + 4.7525688383159563 5.2371091605396937E-003 + 4.8095996643757415 4.7975488529493670E-003 + 4.8673148603482534 4.3905111023879321E-003 + 4.9257226386724344 4.0139540662933685E-003 + 4.9848313103364976 3.6659365798268314E-003 + 5.0446492860605376 3.3446151693798838E-003 + 5.1051850774932674 3.0482409992649579E-003 + 5.1664472984231891 2.7751567672565187E-003 + 5.2284446660042603 2.5237935643584179E-003 + 5.2911860019963148 2.2926677136450744E-003 + 5.3546802340202735 2.0803776022966527E-003 + 5.4189363968285091 1.8856005200567376E-003 + 5.4839636335904549 1.7070895163216505E-003 + 5.5497711971935431 1.5436702869580186E-003 + 5.6163684515598691 1.3942381007733971E-003 + 5.6837648729785792 1.2577547743661609E-003 + 5.7519700514543262 1.1332457028845502E-003 + 5.8209936920717809 1.0197969530579621E-003 + 5.8908456163766347 9.1655242374928474E-004 + 5.9615357637731572 8.2271107823506226E-004 + 6.0330741929384386 7.3752425146554417E-004 + 6.1054710832537031 6.6029303470024946E-004 + 6.1787367362527394 5.9036573916322458E-004 + 6.2528815770877761 5.2713543971781725E-004 + 6.3279161560128321 4.7003759902218540E-004 + 6.4038511498849786 4.1854777218881405E-004 + 6.4806973636836007 3.7217939162635758E-004 + 6.5584657320478081 3.3048163148011113E-004 + 6.6371673208323854 2.9303735089691808E-004 + 6.7168133286823659 2.5946111520914913E-004 + 6.7974150886265576 2.2939729404806281E-004 + 6.8789840696900795 2.0251823534744989E-004 + 6.9615318785263520 1.7852251417279678E-004 + 7.0450702610686715 1.5713325529945638E-004 + 7.1296111042014996 1.3809652845702712E-004 + 7.2151664374519209 1.2117981514955585E-004 + 7.3017484347013353 1.0617054594717392E-004 + 7.3893694159177556 9.2874707120794501E-005 + 7.4780418489087728 8.1115515455538548E-005 + 7.5677783510956678 7.0732160029860416E-005 + 7.6585916913088203 6.1578609686347604E-005 + 7.7504947916045293 5.3522484848148053E-005 + 7.8435007291037886 4.6443992253916486E-005 + 7.9376227378530242 4.0234921096529691E-005 + 8.0328742107072646 3.4797698959298757E-005 + 8.1292687012357554 3.0044505850837183E-005 + 8.2268199256505739 2.5896444548885331E-005 + 8.3255417647583858 2.2282765376857972E-005 + 8.4254482659354899 1.9140143457009848E-005 + 8.5265536451267216 1.6412006412931816E-005 + 8.6288722888682319 1.4047910433262650E-005 + 8.7324187563346545 1.2002962559303134E-005 + 8.8372077814106760 1.0237287022553395E-005 + 8.9432542747875914 8.7155334345843161E-006 + 9.0505733260850469 7.4064246212857857E-006 + 9.1591802059980729 6.2823418962732964E-006 + 9.2690903684700547 5.3189455836762566E-006 + 9.3803194528916833 4.4948286280367805E-006 + 9.4928832863263892 3.7912011677846946E-006 + 9.6067978857623100 3.1916039977447881E-006 + 9.7220794603914449 2.6816489042867781E-006 + 9.8387444139161477 2.2487839228882181E-006 + 9.9568093468831460 1.8820816408488065E-006 + 10.076291059045733 1.5720487464674611E-006 + 10.197206551754286 1.3104551089879714E-006 + 10.319573030375343 1.0901807598906339E-006 + 10.443407906739854 9.0507923457287716E-007 + 10.568728801620717 7.4985582310970724E-007 + 10.695553547240172 6.1995936868688579E-007 + 10.823900189807059 5.1148634161823421E-007 + 10.953786992084730 4.2109600484944529E-007 + 11.085232435989752 3.4593557286648164E-007 + 11.218255225221636 2.8357434941373694E-007 + 11.352874287924301 2.3194590992507811E-007 + 11.489108779379379 1.8929747170735204E-007 + 11.626978084731936 1.5414566840168385E-007 + 11.766501821748726 1.2523801487092195E-007 + 11.907699843609697 1.0151941428023879E-007 + 12.050592241733019 8.2103120674047739E-008 + 12.195199348633823 6.6245627784139302E-008 + 12.341541740817433 5.3325008158566446E-008 + 12.489640241707228 4.2822276047781631E-008 + 12.639515924607721 3.4305392928758049E-008 + 12.791190115703021 2.7415576223413730E-008 + 12.944684397091439 2.1855609831916332E-008 + 13.100020609856545 1.7379889729551101E-008 + 13.257220857174831 1.3785969255868196E-008 + 13.416307507460935 1.0907397053418727E-008 + 13.577303197550448 8.6076660918439490E-009 + 13.740230835921063 6.7751150440111087E-009 + 13.905113605952122 5.3186436653633811E-009 + 14.071974969223531 4.1641219627822186E-009 + 14.240838668854218 3.2513890162470543E-009 + 14.411728732880476 2.5317515191230614E-009 + 14.584669477675051 1.9659046060231163E-009 + 14.759685511407133 1.5222085063018271E-009 + 14.936801737544027 1.1752741916856614E-009 + 15.116043358394563 9.0485168642044343E-010 + 15.297435878695278 6.9466908976756537E-010 + 15.481005109239630 5.3177268793686070E-010 + 15.666777170550514 4.0588825798762155E-010 + 15.854778496597127 3.0889018068117629E-010 + 16.045035838556274 2.3437076666843078E-010 + 16.237576268618955 1.7729189653805695E-010 + 16.432427183842393 1.3370407278695863E-010 + 16.629616310048480 1.0052051468282338E-010 + 16.829171705769070 7.5336060647076195E-011 + 17.031121766238311 5.6282434489525998E-011 + 17.235495227433177 4.1912931606959962E-011 + 17.442321170162355 3.1110832655401067E-011 + 17.651629024204311 2.3016892971461437E-011 + 17.863448572494775 1.6972118769263441E-011 + 18.077809955364689 1.2472753954837367E-011 + 18.294743674829071 9.1349883645009050E-012 + 18.514280598927030 6.6673799305974659E-012 + 18.736451966114164 4.8493772329143628E-012 + 18.961289389707513 3.5146499743523295E-012 + 19.188824862384013 2.5381956897707192E-012 + 19.419090760732630 1.8264020363128362E-012 + 19.652119849861400 1.3094141949994781E-012 + 19.887945288059743 9.3529365076243700E-013 + 20.126600631516471 6.6556408195957837E-013 + 20.368119839094643 4.7182739661523674E-013 + 20.612537277163792 3.3320232589365997E-013 + 20.859887724489766 2.3439290064714769E-013 + 21.110206377183655 1.6423744118872339E-013 + 21.363528853709834 1.1462270664147382E-013 + 21.619891199954360 7.9674465973643785E-014 + 21.879329894353827 5.5156495796093954E-014 + 22.141881853086044 3.8026111359022579E-014 + 22.407584435323088 2.6106785029694479E-014 + 22.676475448546974 1.7847990509290664E-014 + 22.948593153929551 1.2149759519468890E-014 + 23.223976271776678 8.2350485271697704E-015 + 23.502663987038009 5.5572790381791351E-015 + 23.784695954882480 3.7336445537291550E-015 + 24.070112306341038 2.4972116575187598E-015 + 24.358953654017146 1.6626696448159589E-015 + 24.651261097865362 1.1019481176465465E-015 + 24.947076231039759 7.2693728067068869E-016 + 25.246441145812206 4.7729745102557800E-016 + 25.549398439561966 3.1189839423513540E-016 + 25.855991220836724 2.0283560498796609E-016 + 26.166263115486728 1.3126748191489111E-016 + 26.480258272872582 8.4533063042839957E-017 + 26.798021372147069 5.4166006902242841E-017 + 27.119597628612848 3.4532797720900133E-017 + 27.445032800156167 2.1903579391315359E-017 + 27.774373193758056 1.3821339585298618E-017 + 28.107665672083169 8.6758077767523334E-018 + 28.444957660148130 5.4171035266716138E-018 + 28.786297152069924 3.3642955924551030E-018 + 29.131732717894774 2.0780834743789596E-018 + 29.481313510509530 1.2765721347821723E-018 + 29.835089272635607 7.7985277220970928E-019 + 30.193110343907250 4.7373533975873038E-019 + 30.555427668034152 2.8614457498563326E-019 + 30.922092800050525 1.7184311383567417E-019 + 31.293157913651147 1.0259958206623226E-019 + 31.668675808614974 6.0896942174044367E-020 + 32.048699918318377 3.5929489282599924E-020 + 32.433284317338156 2.1070804642047226E-020 + 32.822483729146228 1.2281578531261236E-020 + 33.216353533895997 7.1144009098206676E-021 + 33.614949776302709 4.0954463090280281E-021 + 34.018329173618362 2.3426647970414001E-021 + 34.426549123701797 1.3314715105126155E-021 + 34.839667713186238 7.5185259504983800E-022 + 35.257743725744426 4.2177253963511615E-022 + 35.680836650453379 2.3503555210756098E-022 + 36.109006690258838 1.3009549690346295E-022 + 36.542314770541900 7.1519835613712467E-023 + 36.980822547788421 3.9046814069618180E-023 + 37.424592418361897 2.1168693296918901E-023 + 37.873687527382266 1.1394562853388353E-023 + 38.328171777710800 6.0887236684617605E-024 + 38.788109839043358 3.2290854434192195E-024 + 39.253567157111895 1.6990250714464681E-024 + 39.724609962997192 8.8637722352428537E-025 + 40.201305282553179 4.5798508274819262E-025 + 40.683720945943833 2.3387595906167538E-025 + 41.171925597295186 1.1755650282174524E-025 + 41.665988704462670 5.7686440808232406E-026 + 42.165980568916247 2.7166329263024932E-026 + 42.671972335743263 1.1817849617737979E-026 + 43.184036003772128 4.3111913076077080E-027 + 43.702244435817420 9.4775374412839134E-028 + 44.226671369047246 0.0000000000000000 diff --git a/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input new file mode 100644 index 000000000..26ac70ae1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.KBThresh 1e-7 + +%block SpeciesLabels +1 Zr +%endblock + +%block Zr +Atom.PseudopotentialFile Zr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh b/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh new file mode 100644 index 000000000..a34b05779 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh @@ -0,0 +1,16 @@ +2 4 +Zr 12.00 0.470000 7.796057 -1.893210 0.000000 0.000000 +2 + 0.259829 23.380874 -8.571939 + 11.066326 +2 + 0.288969 8.592766 -5.377358 + 6.362576 +2 + 0.581245 0.027811 0.276862 + -0.313932 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 2.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh new file mode 100644 index 000000000..55bccbc40 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh @@ -0,0 +1,11 @@ +1 4 +Al 3.00 0.350000 -1.204041 -2.148488 0.000000 0.000000 +2 + 0.468459 2.692619 0.000000 + 2.154251 +1 + 0.546974 2.138039 +2 +3 0 2.0 0 +3 1 1.0 0 + 0.487749 1 26.666116 diff --git a/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input new file mode 100644 index 000000000..0a24eb318 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Al +%endblock + +%block Al +Atom.PseudopotentialFile Al.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh b/pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh new file mode 100644 index 000000000..dbb3615b7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh @@ -0,0 +1,10 @@ +1 4 +B 3.00 0.432500 -4.268532 0.599513 0.000000 0.000000 +1 + 0.371472 6.301641 +0 + 0.300000 +2 +2 0 2.0 0 +2 1 1.0 0 + 0.333523 1 18.651988 diff --git a/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input new file mode 100644 index 000000000..bd5b533fa --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 B +%endblock + +%block B +Atom.PseudopotentialFile B.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh b/pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh new file mode 100644 index 000000000..2444ae0e1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh @@ -0,0 +1,10 @@ +1 4 +C 4.00 0.314787 -6.923770 0.963597 0.000000 0.000000 +1 + 0.302284 9.575954 +1 + 0.368783 -0.009964 +2 +2 0 2.0 0 +2 1 2.0 0 + 0.274399 1 58.705835 diff --git a/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input new file mode 100644 index 000000000..802796558 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 C +%endblock + +%block C +Atom.PseudopotentialFile C.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh new file mode 100644 index 000000000..de51ef644 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh @@ -0,0 +1,11 @@ +1 4 +Cl 7.00 0.320000 -0.274483 0.000000 0.000000 0.000000 +2 + 0.326591 4.203357 0.000000 + 4.556517 +1 + 0.367569 4.229078 +2 +3 0 2.0 0 +3 1 5.0 0 + 0.421478 1 31.249017 diff --git a/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input new file mode 100644 index 000000000..bf41a5a07 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cl +%endblock + +%block Cl +Atom.PseudopotentialFile Cl.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input new file mode 100644 index 000000000..f24856d74 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 F +%endblock + +%block F +Atom.PseudopotentialFile F.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh b/pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh new file mode 100644 index 000000000..98f0059e5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh @@ -0,0 +1,10 @@ +1 4 +F 7.00 0.206103 -19.867165 2.793089 0.000000 0.000000 +1 + 0.195181 23.470473 +0 + 0.300000 +2 +2 0 2.0 0 +2 1 5.0 0 + 0.171543 1 193.635582 diff --git a/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input new file mode 100644 index 000000000..616da6124 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 N +%endblock + +%block N +Atom.PseudopotentialFile N.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh b/pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh new file mode 100644 index 000000000..73bb0c72a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh @@ -0,0 +1,10 @@ +1 4 +N 5.00 0.241796 -10.043285 1.397190 0.000000 0.000000 +1 + 0.256966 12.968017 +1 + 0.156855 -0.734530 +2 +2 0 2.0 0 +2 1 3.0 0 + 0.246115 1 70.686838 diff --git a/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input new file mode 100644 index 000000000..6ad0f4360 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 O +%endblock + +%block O +Atom.PseudopotentialFile O.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh b/pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh new file mode 100644 index 000000000..ba2d7e237 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh @@ -0,0 +1,10 @@ +1 4 +O 6.00 0.260999 -14.151806 1.978295 0.000000 0.000000 +1 + 0.223083 18.371814 +1 + 0.268441 0.100036 +2 +2 0 2.0 0 +2 1 4.0 0 + 0.252338 1 44.010987 diff --git a/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input new file mode 100644 index 000000000..0ba3f5455 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 P +%endblock + +%block P +Atom.PseudopotentialFile P.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh b/pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh new file mode 100644 index 000000000..43963ecf3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh @@ -0,0 +1,11 @@ +1 4 +P 5.00 0.340000 -1.622583 -0.724121 0.000000 0.000000 +2 + 0.382089 3.477535 -0.012666 + 3.474614 +1 + 0.434110 3.378593 +2 +3 0 2.0 0 +3 1 3.0 0 + 0.398676 1 57.502259 diff --git a/pseudo-and-pao/GTH_PBE_PCC/README.md b/pseudo-and-pao/GTH_PBE_PCC/README.md new file mode 100644 index 000000000..bea7b9ca9 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/README.md @@ -0,0 +1,8 @@ +This directory contains GTH/HGH pseudopotentials for the PBE XC functional +with partial core corrections (also known as non-linear core corrections) +based on the data distributed with CP2K (which in turn tabulates the results +in Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998), Theor. Chem. +Acc. 114, 145 (2005) and J. Chem. Phys. 138, 104109 (2013)). + +Note that these are not tested by the CONQUEST developers, and should be treated +with care. In particular, PAO generation is at present in beta phase. diff --git a/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input new file mode 100644 index 000000000..dd5eb751d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 S +%endblock + +%block S +Atom.PseudopotentialFile S.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh b/pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh new file mode 100644 index 000000000..34a75398f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh @@ -0,0 +1,11 @@ +1 4 +S 6.00 0.330000 1.490428 -0.733139 0.000000 0.000000 +2 + 0.370457 6.186048 0.000000 + 2.577608 +1 + 0.397724 3.891133 +2 +3 0 2.0 0 +3 1 4.0 0 + 0.386218 1 79.635998 diff --git a/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input new file mode 100644 index 000000000..35912ade0 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Si +%endblock + +%block Si +Atom.PseudopotentialFile Si.hgh +Atom.ZetaForm com +Atom.Cutoffs en +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh new file mode 100644 index 000000000..348a0e54c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh @@ -0,0 +1,11 @@ +1 4 +Si 4.00 0.330000 -0.078460 -0.793782 0.000000 0.000000 +2 + 0.421795 2.873922 0.025588 + 2.594581 +1 + 0.488003 2.479628 +2 +3 0 2.0 0 +3 1 2.0 0 + 0.442792 1 38.177656 diff --git a/pseudo-and-pao/README.md b/pseudo-and-pao/README.md index 6dd7768f2..60a007a2d 100644 --- a/pseudo-and-pao/README.md +++ b/pseudo-and-pao/README.md @@ -1,10 +1,17 @@ This directory contains sample pseudopotentials and pseudo-atomic orbital (PAO) basis sets for elements in the [PseudoDojo -database](http://www.pseudo-dojo.org) (roughly speaking up to 86Rn). +database](http://www.pseudo-dojo.org) (roughly speaking up to 86Rn) +in the directories LDA, PBE and PBEsol. It also contains GTH/HGH +pseudopotentials from the CP2K project in the directories GTH_LDA +and GTH_PBE. It also includes the input files you will need for generating basis sets of your own using the CONQUEST basis generation code. More -details are found in the documentation directory. +details are found in the documentation directory. Please note that +the implementation of the GTH/HGH potentials, and the PAOs associated +with them, is still at a relatively early stage and has not been +tested. If you find any issues with these, please report them to the +developers. The potentials are available for LDA, PBE and PBEsol exchange-correlation functionals. diff --git a/src/H_matrix_module.f90 b/src/H_matrix_module.f90 index 26262c1d9..2b8d8964e 100644 --- a/src/H_matrix_module.f90 +++ b/src/H_matrix_module.f90 @@ -182,8 +182,11 @@ module H_matrix_module !! Changed matS, matKE, matNL and matNA to be spin_SF dependent !! 2019/01/31 16:00 nakata !! Moved dump_matrix(NSmatrix) to sub:get_S_matrix + !! 2020/14/11 16:00 LAT + !! Add matK, matX dump !! 2021/07/19 15:46 dave !! Removed writing out of charge density + !! SOURCE !! subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & @@ -192,7 +195,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & use datatypes use numbers use matrix_data, only: Hrange, Srange - use mult_module, only: matNL, matKE, matH, & + use mult_module, only: matNL, matKE, matH, matK, & matrix_scale, matrix_sum, & matrix_product, & matS, matX, matNAatomf, matNA, & @@ -217,7 +220,8 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & area_ops, nspin, nspin_SF, & spin_factor, blips, & flag_analytic_blip_int, & - flag_neutral_atom, min_layer + flag_neutral_atom, min_layer,& + flag_self_consistent use functions_on_grid, only: atomfns, H_on_atomfns, & gridfunctions use io_module, only: dump_matrix, dump_blips, & @@ -237,7 +241,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & use global_module, only: flag_exx, exx_niter, exx_siter, exx_alpha use exx_kernel_default, only: get_X_matrix use exx_module, only: get_X_params - use exx_types, only: exx_hgrid, exx_psolver, exx_radius + use exx_types, only: exx_hgrid, exx_psolver, exx_radius, exx_store_eris, exx_scheme use exx_io, only: exx_global_write !****lat>$ use energy, only: local_ps_energy @@ -265,6 +269,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & character(len=9), dimension(2) :: print_exxspin logical :: flag_build_Hatomf, flag_do_SFtransform + print_exxspin(1) = 'spin up ' print_exxspin(2) = 'spin down' @@ -358,37 +363,63 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! ! !****lat<$ - if (flag_exx) then + if (flag_exx .and. flag_self_consistent ) then + ! + exx_store_eris = .false. + ! ! Ugly stuff but for now that's ok. Purpose is to adapt EXX accuracy to ! the SCF covergence: closer to convergence finest is the grid ! !if (inode==ionode) print*, 'exx_pulay_r0 = ', exx_pulay_r0 - if ( exx_niter < exx_siter ) then - ! For first H building use pure DFT. To be improved for Hartree-Fock + ! + ! + if ( exx_niter == 1 .and. exx_scheme /= 3 ) then + ! if (inode == ionode .and. iprint_exx > 3) & - write (io_lun, *) 'EXX: first guess from DFT' + write (io_lun, *) 'EXX: get_X_params' + ! + call get_X_params(backtrace_level) ! - else + ! For first H building use pure DFT since we need K to get X + ! (X is the exchange matrix) ! if (inode == ionode .and. iprint_exx > 3) & - write (io_lun, *) 'EXX: setting get_X_matrix' + write (io_lun, *) 'EXX: first guess from DFT' + ! + else if ( exx_niter == 1 .and. exx_scheme == 3 ) then + ! ! exx_scheme = 3 is for computing and storing ERIs + ! (faster than all the other methods but requires storage) + ! call get_X_params(backtrace_level) - - call exx_global_write() ! - !if (inode == ionode .and. iprint_exx > 3) & - !write (io_lun, *) 'EXX: doing get_X_matrix' + exx_store_eris = .true. + ! + ! first call to compute and store ERIs (no need K here) do spin = 1, nspin if (inode == ionode .and. iprint_exx > 3) & - write (io_lun, *) 'EXX: doing get_X_matrix: ', print_exxspin(spin) - call get_X_matrix(spin,backtrace_level) + write (io_lun, *) 'EXX: compute and store ERIs ', print_exxspin(spin) + call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, exx_siter, backtrace_level) + end do + ! + else if ( exx_niter > exx_siter ) then + ! + if (inode == ionode .and. iprint_exx > 2) & + write (io_lun, *) 'EXX: get_X_matrix' + !call get_X_params(backtrace_level) + ! + !call exx_global_write() + ! + do spin = 1, nspin + !if (inode == ionode .and. iprint_exx > 3) & + !write (io_lun, *) 'EXX: doing get_X_matrix: ', print_exxspin(spin) + call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, exx_siter, backtrace_level) end do ! !if (inode == ionode .and. iprint_exx > 3) & !write (io_lun, *) 'EXX: done get_X_matrix' do spin = 1, nspin - if (inode == ionode .and. iprint_exx > 3) & - write (io_lun, *) 'EXX: done get_X_matrix: ', print_exxspin(spin) + !if (inode == ionode .and. iprint_exx > 3) & + !write (io_lun, *) 'EXX: done get_X_matrix: ', print_exxspin(spin) call matrix_sum(one, matHatomf(spin),-exx_alpha*half, matXatomf(spin)) end do ! @@ -396,6 +427,10 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! exx_niter = exx_niter + 1 ! + !if ( exx_niter > 2 ) then + ! stop + !end if + ! end if !****lat>$ endif ! flag_build_Hatomf @@ -429,6 +464,8 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & if (iprint_ops > 3) then if (nspin == 1) then call dump_matrix("NH", matH(1), inode) + call dump_matrix("NK", matK(1), inode) + call dump_matrix("NX", matX(1), inode) else call dump_matrix("NH_up", matH(1), inode) call dump_matrix("NH_dn", matH(2), inode) diff --git a/src/Makefile b/src/Makefile index 6f3509b23..88e75b5b8 100644 --- a/src/Makefile +++ b/src/Makefile @@ -102,7 +102,7 @@ initial_read_module.o:initial_read_module.f90 datestamp.o # for GCC13, possibly only on Mac. It doesn't need any other # compiler flags (libraries or communications) so should be OK like this pseudo_tm_info.o:pseudo_tm_info.f90 - $(FC) -c $< + $(FC) $(XC_COMPFLAGS) -c $< #datestamp.f90: $(COMMENT) # $(ECHOSTR) "module datestamp\n" > datestamp.f90 diff --git a/src/PAO_grid_transform_module.f90 b/src/PAO_grid_transform_module.f90 index 813aa6f5b..0d95148cc 100644 --- a/src/PAO_grid_transform_module.f90 +++ b/src/PAO_grid_transform_module.f90 @@ -96,6 +96,8 @@ module PAO_grid_transform_module !! 2023/08/23 11:20 tkoskela !! Added OMP threading, merged single_PAO_to_grad and single_PAO_to_grid into !! single subroutine PAO_or_gradPAO_to_grid +!! 2023/11/15 11:20 lionel +!! Added optional argument sys to evaluate_pao interface !! SOURCE !! subroutine PAO_or_gradPAO_to_grid(pao_fns, evaluate, direction) @@ -143,11 +145,12 @@ subroutine PAO_or_gradPAO_to_grid(pao_fns, evaluate, direction) ! Interface to return a value val given arguments ! direction,species,l,acz,m,x,y,z. Implemented by ! evaluate_pao() and pao_elem_derivative_2(). - subroutine evaluate(direction,species,l,acz,m,x,y,z,val) + subroutine evaluate(direction,species,l,acz,m,x,y,z,val,sys) use datatypes, only: double integer, intent(in) :: species,l,acz,m integer, intent(in) :: direction real(kind=double), intent(in) :: x,y,z + logical, intent(in), optional :: sys real(kind=double), intent(out) :: val end subroutine evaluate end interface @@ -183,7 +186,7 @@ end subroutine evaluate ! loop arround grid points in the domain, and for each ! point, get the PAO values - + ! ! Note: Using OpenMP in this loop requires some redesign because there is a loop ! carrier dependency in next_offset_position. blocks_loop: do iblock = 1, domain%groups_on_node ! primary set of blocks diff --git a/src/ScalapackFormat.f90 b/src/ScalapackFormat.f90 index 620716c4e..0ecfe9407 100644 --- a/src/ScalapackFormat.f90 +++ b/src/ScalapackFormat.f90 @@ -283,8 +283,6 @@ subroutine allocate_arrays (nkp) blocks_c = ceiling((real(matrix_size,double)-RD_ERR)/block_size_c) if(blocks_r .ne. blocks_c) call cq_abort("ScalapackFormat: blocks_r /= blocks_c") matrix_size_padH = blocks_r * block_size_r - call check_block_parameters(flag_err) - if(flag_err) call cq_abort("ScalapacFormat: check_block_parameter ",blocks_c, proc_cols) else blocks_r = (matrix_size/block_size_r) blocks_c = (matrix_size/block_size_c) @@ -321,17 +319,6 @@ subroutine allocate_arrays (nkp) call stop_timer(tmr_std_allocation) return 1 format(10x,'AllocArr: block sizes are: ',2i5) - contains - subroutine check_block_parameters(flag_err) - implicit none - logical, intent(out):: flag_err - flag_err=.false. - if(blocks_c < blocks_r) flag_err = .true. - if(blocks_c < proc_cols) flag_err = .true. - !the next one should not be necessary - if(blocks_r < proc_rows) flag_err = .true. - return - end subroutine check_block_parameters end subroutine allocate_arrays !!*** diff --git a/src/SelfCon_module.f90 b/src/SelfCon_module.f90 index ca9bfbbda..f78558a19 100644 --- a/src/SelfCon_module.f90 +++ b/src/SelfCon_module.f90 @@ -1764,6 +1764,10 @@ end subroutine get_new_rho !! - Introduced spin-up/down atomic charge !! 2019/11/21 10:51 dave !! - Tweak to use gsum for 2D array for charge + !! 2024/09/03 18:00 nakata + !! - changed matS and matK to matSatomf and MatKatomf for MSSFs + !! (so Srange is changed to aSa_range), + !! then spin_SF is no longer used, because matSatomf is not spin-dependent subroutine get_atomic_charge() use datatypes @@ -1771,8 +1775,8 @@ subroutine get_atomic_charge() use global_module, only: ni_in_cell, area_SC, nspin, spin_factor, & flag_SpinDependentSF use primary_module, only: bundle - use matrix_data, only: Srange - use mult_module, only: matK, matS, atom_trace, matrix_sum, & + use matrix_data, only: aSa_range + use mult_module, only: matKatomf, matSatomf, atom_trace, matrix_sum, & allocate_temp_matrix, free_temp_matrix use atoms, only: atoms_on_node use GenComms, only: gsum, inode, ionode, cq_abort @@ -1782,7 +1786,7 @@ subroutine get_atomic_charge() implicit none ! Local variables - integer :: chun, stat, n,l, glob_ind, spin, spin_SF + integer :: chun, stat, n,l, glob_ind, spin integer, dimension(nspin) :: temp_mat real(double), dimension(:,:), allocatable :: charge, node_charge @@ -1803,12 +1807,10 @@ subroutine get_atomic_charge() ! automatically called on each node node_charge = zero charge = zero - spin_SF = 1 do spin = 1, nspin - if (flag_SpinDependentSF) spin_SF = spin - temp_mat(spin) = allocate_temp_matrix(Srange, 0) - call matrix_sum(zero, temp_mat(spin), one, matK(spin)) - call atom_trace(temp_mat(spin), matS(spin_SF), l, node_charge(:,spin)) + temp_mat(spin) = allocate_temp_matrix(aSa_range, 0) + call matrix_sum(zero, temp_mat(spin), one, matKatomf(spin)) + call atom_trace(temp_mat(spin), matSatomf, l, node_charge(:,spin)) ! sum from the node_charge into the total charge array do n = 1, l glob_ind = atoms_on_node(n, inode) diff --git a/src/XC_LibXC_v4_module.f90 b/src/XC_LibXC_v4_module.f90 index c5c6db2d1..88040ea5f 100644 --- a/src/XC_LibXC_v4_module.f90 +++ b/src/XC_LibXC_v4_module.f90 @@ -437,7 +437,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -455,7 +455,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha @@ -2670,7 +2670,7 @@ subroutine get_xc_energy(density, xc_energy, size) ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -2682,7 +2682,7 @@ subroutine get_xc_energy(density, xc_energy, size) case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha diff --git a/src/XC_LibXC_v5_module.f90 b/src/XC_LibXC_v5_module.f90 index d2a6ce59a..ec61a5553 100644 --- a/src/XC_LibXC_v5_module.f90 +++ b/src/XC_LibXC_v5_module.f90 @@ -441,7 +441,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -459,7 +459,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha @@ -2680,7 +2680,7 @@ subroutine get_xc_energy(density, xc_energy, size) ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -2692,7 +2692,7 @@ subroutine get_xc_energy(density, xc_energy, size) case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha diff --git a/src/build_PAO_matrices.module.f90 b/src/build_PAO_matrices.module.f90 index a888c9f05..593ea7943 100644 --- a/src/build_PAO_matrices.module.f90 +++ b/src/build_PAO_matrices.module.f90 @@ -457,6 +457,7 @@ subroutine assemble_deriv_2(direction,range,matA,flag) !use angular_coeff_routines, ONLY: numerical_ol_gradient use matrix_data, ONLY: mat, halo use mult_module, ONLY: matrix_scale, store_matrix_value_pos, matrix_pos + use pseudo_tm_info, ONLY: pseudo implicit none @@ -501,6 +502,8 @@ subroutine assemble_deriv_2(direction,range,matA,flag) neigh_global_part = BCS_parts%lab_cell(mat(part,range)%i_part(ist)) neigh_global_num = id_glob(parts%icell_beg(neigh_global_part)+mat(part,range)%i_seq(ist)-1) neigh_species = species_glob(neigh_global_num) + ! This avoids a problem when using only a local potential + if(flag==3.and.pseudo(neigh_species)%n_pjnl==0) cycle ! Where to put the result - this will become matrix_pos wheremat = matrix_pos(matA,iprim,halo(range)%i_halo(gcspart)) ! Now loop over support functions and PAOs and call routine diff --git a/src/control.f90 b/src/control.f90 index 505d0b5d0..36fbd69af 100644 --- a/src/control.f90 +++ b/src/control.f90 @@ -139,6 +139,8 @@ module control !! coordinates. !! 2022/09/16 16:51 dave !! Added SQNM options for ion/cell optimisation (only partly complete) +!! 2024/11/04 Augustin Lu +!! Added stress to write_extxyz call !! SOURCE !! subroutine control_run(fixed_potential, vary_mu, total_energy) @@ -147,7 +149,7 @@ subroutine control_run(fixed_potential, vary_mu, total_energy) use dimens, only: r_core_squared, r_h use GenComms, only: my_barrier, cq_abort, cq_warn use pseudopotential_data, only: set_pseudopotential - use force_module, only: tot_force + use force_module, only: tot_force, stress use minimise, only: get_E_and_F use global_module, only: runtype, flag_self_consistent, & flag_out_wf, flag_write_DOS, wf_self_con, & @@ -188,7 +190,7 @@ subroutine control_run(fixed_potential, vary_mu, total_energy) endif call get_E_and_F(fixed_potential, vary_mu, total_energy,& flag_ff, flag_wf, level=backtrace_level) - if (flag_write_extxyz) call write_extxyz('trajectory.xyz', total_energy, tot_force) + if (flag_write_extxyz) call write_extxyz('trajectory.xyz', total_energy, tot_force,stress) ! else if ( leqi(runtype, 'cg') ) then if (flag_opt_cell) then @@ -320,7 +322,7 @@ subroutine cg_run(fixed_potential, vary_mu, total_energy) safemin2, cg_line_min, safe, adapt_backtrack, backtrack use GenComms, only: gsum, myid, inode, ionode use GenBlas, only: dot - use force_module, only: tot_force + use force_module, only: tot_force, stress use io_module, only: write_atomic_positions, pdb_template, & check_stop, write_xsf, write_extxyz, & print_atomic_positions, return_prefix @@ -496,7 +498,7 @@ subroutine cg_run(fixed_potential, vary_mu, total_energy) end if call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Analyse forces g0 = dot(length, tot_force, 1, tot_force, 1) call get_maxf(max) @@ -1558,7 +1560,7 @@ subroutine lbfgs(fixed_potential, vary_mu, total_energy) use move_atoms, only: updateL, updateLorK, updateSFcoeff use GenComms, only: gsum, myid, inode, ionode, gcopy, my_barrier use GenBlas, only: dot - use force_module, only: tot_force + use force_module, only: tot_force, stress use io_module, only: write_atomic_positions, pdb_template, & check_stop, write_xsf, write_extxyz use memory_module, only: reg_alloc_mem, reg_dealloc_mem, type_dbl @@ -1718,7 +1720,7 @@ subroutine lbfgs(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build q do i=iter, iter_low, -1 ! Indexing @@ -1848,7 +1850,7 @@ subroutine sqnm(fixed_potential, vary_mu, total_energy) use move_atoms, only: single_step, backtrack_linemin use GenComms, only: myid, inode, ionode use GenBlas, only: dot, syev - use force_module, only: tot_force + use force_module, only: tot_force, stress use io_module, only: write_atomic_positions, pdb_template, write_extxyz, & check_stop, write_xsf, print_atomic_positions, return_prefix use memory_module, only: reg_alloc_mem, reg_dealloc_mem, type_dbl @@ -2028,7 +2030,7 @@ subroutine sqnm(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build significant subspace Sij = zero omega = zero @@ -2438,7 +2440,7 @@ subroutine cell_sqnm(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build significant subspace Sij = zero omega = zero @@ -2888,7 +2890,7 @@ subroutine full_sqnm(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build significant subspace Sij = zero omega = zero @@ -3288,7 +3290,7 @@ subroutine cell_cg_run(fixed_potential, vary_mu, total_energy) rcellx, d_units(dist_units), rcelly, d_units(dist_units), rcellz, d_units(dist_units) end if call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Analyse Stresses and energies dH = enthalpy1 - enthalpy0 volume = rcellx*rcelly*rcellz @@ -4356,7 +4358,7 @@ subroutine full_cg_run_single_vector(fixed_potential, vary_mu, total_energy) end if call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Analyse forces and stress g0 = dot(length-3, tot_force, 1, tot_force, 1) diff --git a/src/dimens_module.f90 b/src/dimens_module.f90 index 80b161a72..467488d91 100644 --- a/src/dimens_module.f90 +++ b/src/dimens_module.f90 @@ -55,7 +55,7 @@ module dimens real(double) :: r_super_x, r_super_y, r_super_z, volume real(double) :: r_super_x_squared, r_super_y_squared, r_super_z_squared - real(double) :: r_s, r_h, r_c, r_nl, r_core_squared, r_dft_d2, r_exx + real(double) :: r_s, r_h, r_c, r_nl, r_core_squared, r_dft_d2, r_exx, r_exxs real(double) :: r_s_atomf, r_h_atomf, r_MS, r_LD real(double) :: grid_point_volume, one_over_grid_point_volume real(double) :: support_grid_volume @@ -161,6 +161,8 @@ module dimens !! flag_MDold was removed. !! 2019/12/02 15:17 dave !! Added checks to round RadiusAtomf and RadiusSupport to safe value (including grid points) +!! 2024/07/18 14:18 lionel +!! Check consistency of Xrange wrt r_exx read from input !! SOURCE !! subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_species, core_radius) @@ -275,8 +277,8 @@ subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_ end do if(non_local.and.(inode==ionode).and.iprint_init>0) then write(io_lun,2) r_core -2 format(8x,'This calculation includes non-local pseudopotentials,'/& - 9x,'with a maximum core radius of ',f15.8) +2 format(/4x,'This calculation includes non-local pseudopotentials,'/& + 4x,'with a maximum core radius of ',f15.8) end if if (r_core-r_h>1e-4_double) then call cq_abort('set_dimens: r_core > r_support',r_core,r_h) @@ -311,24 +313,25 @@ subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_ ! **< lat >** don't touch if(flag_exx) then - if( rcut(Xrange) > rcut(Hrange) ) then - rcut(Hrange) = rcut(Xrange) - rcut(SXrange) = rcut(Hrange) - ! - else if ( rcut(Xrange) <= zero ) then + if ( r_exx <= zero ) then rcut(Xrange) = rcut(Hrange) - rcut(SXrange) = rcut(Hrange) - ! + !rcut(SXrange) = rcut(Hrange) + r_exx = rcut(Xrange)/2_double else rcut(Xrange) = two*r_exx - rcut(SXrange) = two*r_exx - ! - endif + end if + if ( r_exxs <= zero ) then + !rcut(Xrange) = rcut(Hrange) + rcut(SXrange) = rcut(Hrange) + r_exxs = rcut(SXrange)/2_double + else + rcut(SXrange) = two*r_exxs + end if else rcut(Xrange) = two rcut(SXrange) = two end if - + ! New 16:25, 2014/08/29 **< lat >** !rcut(Hrange) = (two*(r_h + r_nl)) !rcut(Hrange) = (two*(r_h+HNL_fac*r_core)) diff --git a/src/exx.obj b/src/exx.obj index 253e8e365..c95e6b21b 100644 --- a/src/exx.obj +++ b/src/exx.obj @@ -25,6 +25,13 @@ EXX_OBJS= exx_module.o \ exx_types.o \ exx_memory.o \ exx_io.o \ - exx_evalpao.o + exx_evalpao.o \ + exx_poisson.o \ + exx_evalgto.o \ + exx_erigto.o \ + gto_format.o \ + read_gto_info.o +# libint_module.o \ +# libint_f.o # fft_fftw3.o - +# libint_f.o \ diff --git a/src/exx_erigto.f90 b/src/exx_erigto.f90 new file mode 100644 index 000000000..0386420b4 --- /dev/null +++ b/src/exx_erigto.f90 @@ -0,0 +1,852 @@ +module exx_erigto + + use datatypes + use numbers, ONLY: pi,zero,one,two,four,half,three_halves + + + USE ISO_C_BINDING, ONLY: C_DOUBLE, C_F_POINTER, C_F_PROCPOINTER, C_NULL_PTR + !use libint_f, only: libint_t, libint2_static_init, libint2_static_cleanup,& + ! libint2_build, libint2_max_am_eri, libint2_cleanup_eri, & + ! compute_eri_f, libint2_init_eri, print_eri + + + implicit none + + !TYPE(libint_t), DIMENSION(1) :: erieval + + !INTEGER, PARAMETER :: dp = C_DOUBLE + + + ! The equations herein are based upon + ! 'Gaussian Expansion Methods for Molecular Orbitals' H. Taketa, + ! S. Huzinaga, and K. O-ohata. H. Phys. Soc. Japan, 21, 2313, 1966. + ! +contains + ! Functions in this module: + ! eri_gto: Compute the coulomb repulsion between four primitive gaussian functions + ! overlap_gto: Compute the overlap between two primitive gaussians + ! + function eri_gto_hoh( & + xa, ya, za, norma, la, ma, na, alphaa, & + xb, yb, zb, normb, lb, mb, nb, alphab, & + xc, yc, zc, normc, lc, mc, nc, alphac, & + xd, yd, zd, normd, ld, md, nd, alphad) + ! use functions: dist2, product_center_1D, Fgamma + ! use subroutines: B_array + implicit none + ! Funtion + real(double) :: eri_gto_hoh + + ! Parameters + integer, parameter :: MAXLEN=25 + + ! Arguments + real(double), intent(in) :: xa,ya,za,norma,alphaa,xb,yb,zb,normb,alphab + real(double), intent(in) :: xc,yc,zc,normc,alphac,xd,yd,zd,normd,alphad + integer, intent(in) :: la,ma,na,lb,mb,nb,lc,mc,nc,ld,md,nd + + ! Local variables + real(double) :: rab2,rcd2,rpq2 + real(double) :: xp,yp,zp,xq,yq,zq + real(double) :: gamma1,gamma2,delta,sum,xval + + real(double) :: Bx(0:MAXLEN-1), By(0:MAXLEN-1), Bz(0:MAXLEN-1) + integer :: i,j,k + + + Bx = zero ; By = zero ; Bz = zero + + rab2 = dist2(xa,ya,za,xb,yb,zb) + rcd2 = dist2(xc,yc,zc,xd,yd,zd) + + xp = product_center_1D(alphaa,xa,alphab,xb) + yp = product_center_1D(alphaa,ya,alphab,yb) + zp = product_center_1D(alphaa,za,alphab,zb) + xq = product_center_1D(alphac,xc,alphad,xd) + yq = product_center_1D(alphac,yc,alphad,yd) + zq = product_center_1D(alphac,zc,alphad,zd) + + rpq2 = dist2(xp,yp,zp,xq,yq,zq) + + gamma1 = alphaa+alphab + gamma2 = alphac+alphad + + delta = (one/gamma1+one/gamma2)/four + + call B_array(la+lb+lc+ld+1,Bx, & + la,lb,lc,ld,xp,xa,xb,xq,xc,xd,gamma1,gamma2,delta) + call B_array(ma+mb+mc+md+1,By, & + ma,mb,mc,md,yp,ya,yb,yq,yc,yd,gamma1,gamma2,delta) + call B_array(na+nb+nc+nd+1,Bz, & + na,nb,nc,nd,zp,za,zb,zq,zc,zd,gamma1,gamma2,delta) + + sum = zero + do i = 0,la+lb+lc+ld + do j = 0, ma+mb+mc+md + do k = 0, na+nb+nc+nd + xval = float(i+j+k) ! cast to double + sum = sum + & + Bx(i)*By(j)*Bz(k) & + *Fgamma(xval,0.25d0*rpq2/delta) + !print*, Bx(i), By(j), Bz(k),Fgamma(xval,0.25d0*rpq2/delta) + enddo + enddo + enddo + + !print*, 'sum =', sum + + eri_gto_hoh = two*pi**2.5d0 & + /(gamma1*gamma2*sqrt(gamma1+gamma2)) & + *exp(-alphaa*alphab*rab2/gamma1) & + *exp(-alphac*alphad*rcd2/gamma2) & + *sum*norma*normb*normc*normd + + return + end function eri_gto_hoh + ! + function overlap_gto(alpha1,l1,m1,n1,x1,y1,z1, & + alpha2,l2,m2,n2,x2,y2,z2) + ! Note: this function does multiply by the normalization constant + ! Use functions: product_center_1D,dist2,overlap1D + implicit none + ! Function + real(double) :: overlap_gto + ! Arguments + real(double), intent(in) :: alpha1,x1,y1,z1,alpha2,x2,y2,z2 + integer, intent(in) :: l1,m1,n1,l2,m2,n2 + ! Local variables + real(double) :: rab2,gamma,xp,yp,zp,factor,wx,wy,wz + + rab2 = dist2(x1,y1,z1,x2,y2,z2) + + gamma = alpha1+alpha2 + xp = product_center_1D(alpha1,x1,alpha2,x2) + yp = product_center_1D(alpha1,y1,alpha2,y2) + zp = product_center_1D(alpha1,z1,alpha2,z2) + + factor = ((pi/gamma)**1.5d0)*exp(-alpha1*alpha2*rab2/gamma) + + wx = overlap1D(l1,l2,xp-x1,xp-x2,gamma) + wy = overlap1D(m1,m2,yp-y1,yp-y2,gamma) + wz = overlap1D(n1,n2,zp-z1,zp-z2,gamma) + overlap_gto = factor*wx*wy*wz; + return + end function overlap_gto + ! + function norm_gto(alpha,l,m,n) + ! Compute the norm of any Cartesian Gaussian function + implicit none + ! Function + real(double) :: norm_gto + ! Arguments + real(double), intent(in) :: alpha + integer, intent(in) :: l,m,n + ! Local variables + real(double) :: numo,deno + + numo = two**(two*(l+m+n)+1.5d0) & + *alpha**((l+m+n)+1.5d0) + deno = fact2(2*l-1) & + *fact2(2*m-1) & + *fact2(2*n-1) & + *pi**1.5d0 + norm_gto = sqrt(numo/deno) + return + end function norm_gto + ! + function overlap1D(l1,l2,xap,xbp,gamma) + ! Use functions: binomial_prefactor,fact2 + implicit none + ! Function + real(double) :: overlap1D + ! Arguments + integer, intent(in) :: l1,l2 + real(double), intent(in) :: xap,xbp,gamma + ! Local variables + integer :: i + real(double) :: sum + sum = zero + + do i=0, int(half*(l1+l2)) + sum = sum + & + binomial_prefactor(2*i,l1,l2,xap,xbp)* & + fact2(2*i-1)/((2*gamma)**i) + enddo + overlap1D = sum + return + end function overlap1D + ! + function dist2(xa,ya,za,xb,yb,zb) + + implicit none + ! Function + real(double) :: dist2 + ! Arguments + real(double), intent(in) :: xa,ya,za,xb,yb,zb + ! Local variables + real(double) :: dx,dy,dz + + dx = xa-xb + dy = ya-yb + dz = za-zb + dist2 = dx*dx+dy*dy+dz*dz + return + end function dist2 + ! + function product_center_1D(alphaa,xa,alphab,xb) + + implicit none + real(double) :: product_center_1D + real(double), intent(in) :: alphaa,xa,alphab,xb + + product_center_1D = (alphaa*xa+alphab*xb)/(alphaa+alphab) + return + end function product_center_1D + ! + function Fgamma(a,x) + ! use function: gammap + implicit none + real(double) :: a,x + real(double) :: Fgamma,val + + if (x .lt. 0.00001d0) x = 0.000001d0 + val = gammp(a+half,x) + Fgamma = half*(x**(-a-half))*val + return + end function Fgamma + ! + subroutine B_array(n,barry,l1,l2,l3,l4, & + p,a,b,q,c,d,g1,g2,delta) + ! use functions: barry, b_term + implicit none + ! Arguments + integer, intent(in) :: n,l1,l2,l3,l4 + real(double), intent(in) :: p,a,b,q,c,d,g1,g2,delta + real(double), intent(inout) :: barry(0:n-1) + ! Local variables + integer ::i,i1,i2,j1,j2,k,index + + barry = zero + !do i = 0, n-1 + ! barry(i) = zero + !enddo + + do i1=0, l1+l2 + do i2=0, l3+l4 + do j1=0, i1/2 + do j2=0, i2/2 + do k=0, (i1+i2)/2-j1-j2 + index = i1+i2-2*(j1+j2)-k + barry(index) = barry(index) & + + b_term(i1,i2,j1,j2,k,l1,l2,l3,l4, & + p,a,b,q,c,d,g1,g2,delta) + enddo + enddo + enddo + enddo + enddo + return + end subroutine B_array + ! + function b_term(i1,i2,j1,j2,k,l1,l2,l3,l4, & + p,a,b,q,c,d,g1,g2,delta) + ! use functions: fB, fact_ratio2 + implicit none + ! Function + real(double) :: b_term + ! Arguments + integer, intent(in) :: i1,i2,j1,j2,k,l1,l2,l3,l4 + real(double), intent(in) :: p,a,b,q,c,d,g1,g2,delta + + !real*8 fB + !integer fact_ratio2 + + b_term = fB(i1,l1,l2,p,a,b,j1,g1) & + *((-1)**i2)*fB(i2,l3,l4,q,c,d,j2,g2) & + *((-1)**k)*fact_ratio2(i1+i2-2*(j1+j2),k) & + *(q-p)**(i1+i2-2*(j1+j2)-2*k) & + /(delta)**(i1+i2-2*(j1+j2)-k) + + return + end function b_term + ! + function fB(i,l1,l2,px,ax,bx,ir,g) + ! use functions: binomial_prefactor, Bfunc + implicit none + real(double) :: fB + real(double), intent(in) :: px,ax,bx,g + integer, intent(in) :: i,l1,l2,ir + + fB = binomial_prefactor(i,l1,l2,px-ax,px-bx)*Bfunc(i,ir,g) + return + end function fB + ! + function Bfunc(i,ir,g) + ! use function: fact_ratio2 + implicit none + real(double) :: Bfunc + real(double) :: g + integer :: i,ir + + Bfunc = fact_ratio2(i,ir)*((4*g)**(ir-i)) + return + end function Bfunc + ! + function binomial_prefactor(s,ia,ib,xpa,xpb) + ! use functions: binomial + implicit none + ! Function + real(double) :: binomial_prefactor + ! Arguments + integer, intent(in) :: s,ia,ib + real(double), intent(in) :: xpa,xpb + ! Local variables + integer :: j + real(double) :: sum + + sum = zero + do j=0,s + if ((s-ia .le. j) .and. (j .le. ib)) & + sum = sum + binomial(ia,s-j)*binomial(ib,j) & + *(xpa**(ia-s+j))*(xpb**(ib-j)) + enddo + binomial_prefactor = sum + return + end function binomial_prefactor + ! + function binomial(i,j) + ! use function: fact + implicit none + integer :: binomial + integer, intent(in) :: i,j + + binomial = fact(i)/fact(j)/fact(i-j) + + return + end function binomial + ! + function fact(n) + + implicit none + integer :: i,n,fact + + fact=1 + if (n .le. 1) return + do i=1,n + fact = fact*i + enddo + return + end function fact + ! + function fact2(n) + ! Compute double factorial n!! + implicit none + integer :: fact2,i,n + + fact2=1 + if (n .le. 1) return + do i = 1,n,2 + fact2 = fact2*i + enddo + return + end function fact2 + ! + function fact_ratio2(i,j) + ! use function: fact + implicit none + integer, intent(in) :: i,j + integer :: fact_ratio2 + + fact_ratio2 = fact(i)/fact(j)/fact(i-2*j) + return + end function fact_ratio2 + ! + ! The following are from Numerical Recipes + ! gammp is hacked a bit to return exp(gln)*gamma + function gammp(a,x) + ! use subroutines: gcf, gser + implicit none + real(double), intent(in) :: a,x + real(double) :: gammp + real(double) :: gammcf,gamser,gln + + if(x.lt.0..or.a.le.0.) stop 'exx_erigto: error, bad arguments in gammp' + if(x.lt.a+one)then + call gser(gamser,a,x,gln) + gammp=exp(gln)*gamser + else + call gcf(gammcf,a,x,gln) + gammp=exp(gln)*(one-gammcf) + endif + return + end function gammp + ! + subroutine gser(gamser,a,x,gln) + + implicit none + ! Arguments + real(double), intent(in) :: a,x + real(double), intent(out) :: gamser,gln + ! Local parameters + real(double),parameter :: EPS=3.e-9 + integer, parameter :: ITMAX=100 + ! Local variables + integer :: n + real(double) :: sum,del,ap + + gln=gammln(a) + if(x.le.0.)then + if(x.lt.0.) stop 'exx_erigto: error, x < 0 in gser' + gamser=zero + return + endif + ap =a + sum=one/a + del=sum + do 11 n=1,ITMAX + ap =ap+one + del=del*x/ap + sum=sum+del + if(abs(del).lt.abs(sum)*EPS) goto 1 +11 end do + stop 'exx_erigto: error, a too large, ITMAX too small in gser' +1 gamser=sum*exp(-x+a*log(x)-gln) + return + end subroutine gser + ! + function gammln(xx) + + implicit none + ! Function + real(double) :: gammln + ! Arguments + real(double), intent(in) :: xx + ! Local variables + integer :: j + real(double) :: ser,stp,tmp,x,y,cof(6) + SAVE cof,stp + DATA cof,stp/76.18009172947146d0,-86.50532032941677d0, & + 24.01409824083091d0,-1.231739572450155d0,.1208650973866179d-2, & + -.5395239384953d-5,2.5066282746310005d0/ + + x=xx + y=x + tmp=x+5.5d0 + tmp=(x+0.5d0)*log(tmp)-tmp + ser=1.000000000190015d0 + do 11 j=1,6 + y=y+one + ser=ser+cof(j)/y +11 end do + gammln=tmp+log(stp*ser/x) + return + end function gammln + ! + subroutine gcf(gammcf,a,x,gln) + ! use function gammln + implicit none + ! Arguments + real(double), intent(in) :: a,x + real(double), intent(out) :: gln,gammcf + ! Local parameters + real(double),parameter :: EPS=3.e-9 + real(double),parameter :: FPMIN=1.e-30 + integer, parameter :: ITMAX=100 + + ! Local variables + integer :: i + real(double) :: an,b,c,d,del,h + + gln=gammln(a) + !gln=dlgamma(a) + b=x+one-a + c=one/FPMIN + d=one/b + h=d + do 11 i=1,ITMAX + an=-i*(i-a) + b=b+two + d=an*d+b + if(abs(d).lt.FPMIN)d=FPMIN + c=b+an/c + if(abs(c).lt.FPMIN)c=FPMIN + d=one/d + del=d*c + h=h*del + if(abs(del-one).lt.EPS) goto 1 +11 end do + stop 'exx_erigto: error, a too large, ITMAX too small in gcf' +1 gammcf=exp(-x+a*log(x)-gln)*h + return + end subroutine gcf + ! + function dlgamma(x) + implicit real(double) (a - h, o - z) + dimension a(0 : 21), b(0 : 97), c(0 : 64), d(0 : 6) + integer :: i, k + data (a(i), i = 0, 10) / & + 0.00009967270908702825d0, -0.00019831672170162227d0, & + -0.00117085315349625822d0, 0.00722012810948319552d0, & + -0.00962213009367802970d0, -0.04219772092994235254d0, & + 0.16653861065243609743d0, -0.04200263501129018037d0, & + -0.65587807152061930091d0, 0.57721566490153514421d0, & + 0.99999999999999999764d0 / + data (a(i), i = 11, 21) / & + 0.00004672097259011420d0, -0.00006812300803992063d0, & + -0.00132531159076610073d0, 0.00733521178107202770d0, & + -0.00968095666383935949d0, -0.04217642811873540280d0, & + 0.16653313644244428256d0, -0.04200165481709274859d0, & + -0.65587818792782740945d0, 0.57721567315209190522d0, & + 0.99999999973565236061d0 / + data (b(i), i = 0, 13) / & + -0.00000000004587497028d0, 0.00000000019023633960d0, & + 0.00000000086377323367d0, 0.00000001155136788610d0, & + -0.00000002556403058605d0, -0.00000015236723372486d0,& + -0.00000316805106385740d0, 0.00000122903704923381d0, & + 0.00002334372474572637d0, 0.00111544038088797696d0, & + 0.00344717051723468982d0, 0.03198287045148788384d0, & + -0.32705333652955399526d0, 0.40120442440953927615d0 / + data (b(i), i = 14, 27) / & + & -0.00000000005184290387d0, -0.00000000083355121068d0, & + & -0.00000000256167239813d0, 0.00000001455875381397d0, & + & 0.00000013512178394703d0, 0.00000029898826810905d0, & + & -0.00000358107254612779d0, -0.00002445260816156224d0,& + & -0.00004417127762011821d0, 0.00112859455189416567d0, & + & 0.00804694454346728197d0, 0.04919775747126691372d0, & + & -0.24818372840948854178d0, 0.11071780856646862561d0 / + data (b(i), i = 28, 41) / & + & 0.00000000030279161576d0, 0.00000000160742167357d0, & + & -0.00000000405596009522d0, -0.00000005089259920266d0,& + & -0.00000002029496209743d0, 0.00000135130272477793d0, & + & 0.00000391430041115376d0, -0.00002871505678061895d0, & + & -0.00023052137536922035d0, 0.00045534656385400747d0, & + & 0.01153444585593040046d0, 0.07924014651650476036d0, & + & -0.12152192626936502982d0, -0.07916438300260539592d0 / + data (b(i), i = 42, 55) / & + & -0.00000000050919149580d0, -0.00000000115274986907d0,& + & 0.00000001237873512188d0, 0.00000002937383549209d0, & + & -0.00000030621450667958d0, -0.00000077409414949954d0,& + & 0.00000816753874325579d0, 0.00002412433382517375d0, & + & -0.00026061217606063700d0, -0.00091000087658659231d0,& + & 0.01068093850598380797d0, 0.11395654404408482305d0, & + & 0.07209569059984075595d0, -0.10971041451764266684d0 / + data (b(i), i = 56, 69) / & + & 0.00000000040119897187d0, -0.00000000013224526679d0, & + & -0.00000001002723190355d0, 0.00000002569249716518d0, & + & 0.00000020336011868466d0, -0.00000118097682726060d0, & + & -0.00000300660303810663d0, 0.00004402212897757763d0, & + & -0.00001462405876235375d0, -0.00164873795596001280d0, & + & 0.00513927520866443706d0, 0.13843580753590579416d0, & + & 0.32730190978254056722d0, 0.08588339725978624973d0 / + data (b(i), i = 70, 83) / & + & -0.00000000015413428348d0, 0.00000000064905779353d0, & + & 0.00000000160702811151d0, -0.00000002655645793815d0, & + & 0.00000007619544277956d0, 0.00000047604380765353d0, & + & -0.00000490748870866195d0, 0.00000821513040821212d0, & + & 0.00014804944070262948d0, -0.00122152255762163238d0, & + & -0.00087425289205498532d0, 0.14438703699657968310d0, & + & 0.61315889733595543766d0, 0.55513708159976477557d0 / + data (b(i), i = 84, 97) / & + & 0.00000000001049740243d0, -0.00000000025832017855d0, & + & 0.00000000139591845075d0, -0.00000000021177278325d0, & + & -0.00000005082950464905d0, 0.00000037801785193343d0, & + & -0.00000073982266659145d0, -0.00001088918441519888d0, & + & 0.00012491810452478905d0, -0.00049171790705139895d0, & + & -0.00425707089448266460d0, 0.13595080378472757216d0, & + & 0.89518356003149514744d0, 1.31073912535196238583d0 / + data (c(i), i = 0, 12) / & + & 0.0000000116333640008d0, -0.0000000833156123568d0, & + & 0.0000003832869977018d0, -0.0000015814047847688d0, & + & 0.0000065010672324100d0, -0.0000274514060128677d0, & + & 0.0001209015360925566d0, -0.0005666333178228163d0, & + & 0.0029294103665559733d0, -0.0180340086069185819d0, & + & 0.1651788780501166204d0, 1.1031566406452431944d0, & + & 1.2009736023470742248d0 / + data (c(i), i = 13, 25) / & + & 0.0000000013842760642d0, -0.0000000069417501176d0, & + & 0.0000000342976459827d0, -0.0000001785317236779d0, & + & 0.0000009525947257118d0, -0.0000052483007560905d0, & + & 0.0000302364659535708d0, -0.0001858396115473822d0, & + & 0.0012634378559425382d0, -0.0102594702201954322d0, & + & 0.1243625515195050218d0, 1.3888709263595291174d0, & + & 2.4537365708424422209d0 / + data (c(i), i = 26, 38) / & + & 0.0000000001298977078d0, -0.0000000008029574890d0, & + & 0.0000000049454846150d0, -0.0000000317563534834d0, & + & 0.0000002092136698089d0, -0.0000014252023958462d0, & + & 0.0000101652510114008d0, -0.0000774550502862323d0, & + & 0.0006537746948291078d0, -0.0066014912535521830d0, & + & 0.0996711934948138193d0, 1.6110931485817511402d0, & + & 3.9578139676187162939d0 / + data (c(i), i = 39, 51) / & + & 0.0000000000183995642d0, -0.0000000001353537034d0, & + & 0.0000000009984676809d0, -0.0000000076346363974d0, & + & 0.0000000599311464148d0, -0.0000004868554120177d0, & + & 0.0000041441957716669d0, -0.0000377160856623282d0, & + & 0.0003805693126824884d0, -0.0045979851178130194d0, & + & 0.0831422678749791178d0, 1.7929113303999329439d0, & + & 5.6625620598571415285d0 / + data (c(i), i = 52, 64) / & + & 0.0000000000034858778d0, -0.0000000000297587783d0, & + & 0.0000000002557677575d0, -0.0000000022705728282d0, & + & 0.0000000207024992450d0, -0.0000001954426390917d0, & + & 0.0000019343161886722d0, -0.0000204790249102570d0, & + & 0.0002405181940241215d0, -0.0033842087561074799d0, & + & 0.0713079483483518997d0, 1.9467574842460867884d0, & + & 7.5343642367587329552d0 / + data (d(i), i = 0, 6) / & + & -0.00163312359200500807d0, 0.00083644533703385956d0, & + & -0.00059518947575728181d0, 0.00079365057505415415d0, & + & -0.00277777777735463043d0, 0.08333333333333309869d0, & + & 0.91893853320467274178d0 / + w = x + if (x .lt. 0) w = 1 - x + if (w .lt. 0.5d0) then + k = 0 + if (w .ge. 0.25d0) k = 11 + y = ((((((((((a(k) * w + a(k + 1)) * w + & + a(k + 2)) * w + a(k + 3)) * w + a(k + 4)) * w + & + a(k + 5)) * w + a(k + 6)) * w + a(k + 7)) * w + & + a(k + 8)) * w + a(k + 9)) * w + a(k + 10)) * w + y = -log(y) + else if (w .lt. 3.5d0) then + t = w - 4.5d0 / (w + 0.5d0) + k = int(t + 4) + t = t - (k - 3.5d0) + k = k * 14 + y = ((((((((((((b(k) * t + b(k + 1)) * t + & + b(k + 2)) * t + b(k + 3)) * t + b(k + 4)) * t + & + b(k + 5)) * t + b(k + 6)) * t + b(k + 7)) * t + & + b(k + 8)) * t + b(k + 9)) * t + b(k + 10)) * t + & + b(k + 11)) * t + b(k + 12)) * t + b(k + 13) + else if (w .lt. 8) then + k = (int(w)) - 3 + t = w - (k + 3.5d0) + k = k * 13 + y = (((((((((((c(k) * t + c(k + 1)) * t + & + c(k + 2)) * t + c(k + 3)) * t + c(k + 4)) * t + & + c(k + 5)) * t + c(k + 6)) * t + c(k + 7)) * t + & + c(k + 8)) * t + c(k + 9)) * t + c(k + 10)) * t + & + c(k + 11)) * t + c(k + 12) + else + v = 1 / w + t = v * v + y = (((((d(0) * t + d(1)) * t + d(2)) * t + & + d(3)) * t + d(4)) * t + d(5)) * v + d(6) + y = y + ((w - 0.5d0) * log(w) - w) + end if + if (x .lt. 0) y = log(pi / sin(pi * x)) - y + dlgamma = y + end function dlgamma + ! + ! + ! + subroutine compute_eri_hoh(i,j,k,l,i_nsp,j_nsp,k_nsp,l_nsp,i_xyz,j_xyz,k_xyz,l_xyz,& + i_nt, j_nt, k_nt, l_nt, eri_gto) + + use gto_format_new, only: gto + + implicit none + + integer, intent(in) :: i,j,k,l + integer, intent(in) :: i_nsp,j_nsp,k_nsp,l_nsp + real(double), intent(in) :: i_xyz(3),j_xyz(3),k_xyz(3),l_xyz(3) + real(double), intent(out) :: eri_gto + character(len=8), intent(out) :: i_nt, j_nt, k_nt, l_nt + + integer :: i_nx, j_nx, k_nx, l_nx + integer :: i_ny, j_ny, k_ny, l_ny + integer :: i_nz, j_nz, k_nz, l_nz + integer :: i_n, j_n, k_n, l_n + + integer :: ia_gto, jb_gto, kg_gto, ld_gto + real(double) :: ai, aj, ak, al, di, dj, dk, dl + real(double) :: i_norm, j_norm, k_norm, l_norm + real(double) :: ci, cj, ck, cl + + real(double), dimension(5) :: F + + i_nt = trim(gto( i_nsp )%sf( i )%nt) + j_nt = trim(gto( j_nsp )%sf( j )%nt) + k_nt = trim(gto( k_nsp )%sf( k )%nt) + l_nt = trim(gto( l_nsp )%sf( l )%nt) + + spherical_ia: do i_n = 1, gto( i_nsp )%sf( i )%sph_size + spherical_jb: do j_n = 1, gto( j_nsp )%sf( j )%sph_size + spherical_kg: do k_n = 1, gto( k_nsp )%sf( k )%sph_size + spherical_ld: do l_n = 1, gto( l_nsp )%sf( l )%sph_size + + i_nx = gto( i_nsp )%sf( i )%sph_nx( i_n ) + i_ny = gto( i_nsp )%sf( i )%sph_ny( i_n ) + i_nz = gto( i_nsp )%sf( i )%sph_nz( i_n ) + ci = gto( i_nsp )%sf( i )%sph_c ( i_n ) + + + j_nx = gto( j_nsp )%sf( j )%sph_nx( j_n ) + j_ny = gto( j_nsp )%sf( j )%sph_ny( j_n ) + j_nz = gto( j_nsp )%sf( j )%sph_nz( j_n ) + cj = gto( j_nsp )%sf( j )%sph_c ( j_n ) + + k_nx = gto( k_nsp )%sf( k )%sph_nx( k_n ) + k_ny = gto( k_nsp )%sf( k )%sph_ny( k_n ) + k_nz = gto( k_nsp )%sf( k )%sph_nz( k_n ) + ck = gto( k_nsp )%sf( k )%sph_c ( k_n ) + + l_nx = gto( l_nsp )%sf( l )%sph_nx( l_n ) + l_ny = gto( l_nsp )%sf( l )%sph_ny( l_n ) + l_nz = gto( l_nsp )%sf( l )%sph_nz( l_n ) + cl = gto( l_nsp )%sf( l )%sph_c ( l_n ) + + prim_ld: do ld_gto = 1, gto( l_nsp )%sf( l )%ngto + prim_kg: do kg_gto = 1, gto( k_nsp )%sf( k )%ngto + prim_jb: do jb_gto = 1, gto( j_nsp )%sf( j )%ngto + prim_ia: do ia_gto = 1, gto( i_nsp )%sf( i )%ngto + + ai = gto( i_nsp )%sf( i )%a( ia_gto ) + aj = gto( j_nsp )%sf( j )%a( jb_gto ) + ak = gto( k_nsp )%sf( k )%a( kg_gto ) + al = gto( l_nsp )%sf( l )%a( ld_gto ) + + di = gto( i_nsp )%sf( i )%d( ia_gto ) + dj = gto( j_nsp )%sf( j )%d( jb_gto ) + dk = gto( k_nsp )%sf( k )%d( kg_gto ) + dl = gto( l_nsp )%sf( l )%d( ld_gto ) + + i_norm = gto( i_nsp )%sf( i )%norm + j_norm = gto( j_nsp )%sf( j )%norm + k_norm = gto( k_nsp )%sf( k )%norm + l_norm = gto( l_nsp )%sf( l )%norm + + !i_norm = 1.0d0 + !j_norm = 1.0d0 + !k_norm = 1.0d0 + !l_norm = 1.0d0 + + eri_gto = eri_gto + (ci*cj*ck*cl) * (di*dj*dk*dl) * & + eri_gto_hoh( & + i_xyz(1), i_xyz(2), i_xyz(3), i_norm, i_nx, i_ny, i_nz, ai, & + k_xyz(1), k_xyz(2), k_xyz(3), k_norm, k_nx, k_ny, k_nz, ak, & + l_xyz(1), l_xyz(2), l_xyz(3), l_norm, l_nx, l_ny, l_nz, al, & + j_xyz(1), j_xyz(2), j_xyz(3), j_norm, j_nx, j_ny, j_nz, aj) + + + !call compute_eri(1, ai, ia%xyz_ip, & + ! 1, aj, jb%xyz_cv, & + ! 1, ak, kg%xyz_cv, & + ! 1, al, ld%xyz_cv) + + !F = [0.41608906765397796d0, 0.044889937015574935d0, & + ! 0.013706554295511562d0, 0.0063780699489852013d0, & + ! 0.39523364424416996d0] + + !F(1) = 1.0d0 + + + !print*, eri_gto_hoh( & + ! i_xyz(1), i_xyz(2), i_xyz(3), 1.0d0, i_nx, i_ny, i_nz, ai, & + ! k_xyz(1), k_xyz(2), k_xyz(3), 1.0d0, k_nx, k_ny, k_nz, ak, & + ! l_xyz(1), l_xyz(2), l_xyz(3), 1.0d0, l_nx, l_ny, l_nz, al, & + ! j_xyz(1), j_xyz(2), j_xyz(3), 1.0d0, j_nx, j_ny, j_nz, aj) + + + !CALL libint2_static_init() + !CALL libint2_init_eri(erieval, 0, C_NULL_PTR) + !CALL compute_eri_f(1, 0, & + ! 0, [1.0d0], [ai], i_xyz, & + ! 0, [1.0d0], [ak], k_xyz, & + ! 0, [1.0d0], [al], l_xyz, & + ! 0, [1.0d0], [aj], j_xyz, & + ! F, erieval) + !CALL print_eri(0, 0, 0, 0, 0, erieval) + !print*, erieval + !CALL libint2_cleanup_eri(erieval) + +!!$ allocate(phi_on_grid_ia(2*extent+1,2*extent+1,2*extent+1)) +!!$ phi_on_grid_ia = zero +!!$ allocate(phi_on_grid_jb(2*extent+1,2*extent+1,2*extent+1)) +!!$ phi_on_grid_jb = zero +!!$ allocate(phi_on_grid_kg(2*extent+1,2*extent+1,2*extent+1)) +!!$ phi_on_grid_kg = zero +!!$ allocate(phi_on_grid_ld(2*extent+1,2*extent+1,2*extent+1)) +!!$ phi_on_grid_ld = zero +!!$ allocate(work_out_3d_(2*extent+1,2*extent+1,2*extent+1)) +!!$ work_out_3d_ = zero +!!$ allocate(work_in_3d_(2*extent+1,2*extent+1,2*extent+1)) +!!$ work_in_3d_ = zero +!!$ +!!$ +!!$ call exx_gto_on_grid_prim(inode,ia%ip, & +!!$ i_nsp, & +!!$ extent, ia%xyz, & +!!$ phi_on_grid_ia,r_int,xyz_zero,i_nx,i_ny,i_nz,ai) +!!$ +!!$ call exx_gto_on_grid_prim(inode,jb%global_num,& +!!$ j_nsp, & +!!$ extent, jb%xyz,& +!!$ phi_on_grid_jb,r_int,xyz_zero,j_nx,j_ny,j_nz,aj) +!!$ +!!$ call exx_gto_on_grid_prim(inode,kg%global_num,& +!!$ k_nsp,& +!!$ extent,kg%xyz,& +!!$ phi_on_grid_kg,r_int,xyz_zero,k_nx,k_ny,k_nz,ak) +!!$ +!!$ call exx_gto_on_grid_prim(inode,ld%global_num,& +!!$ l_nsp,& +!!$ extent,ld%xyz,& +!!$ phi_on_grid_ld,r_int,xyz_zero,l_nx,l_ny,l_nz,al) +!!$ +!!$ +!!$ work_in_3d_(:,:,:) = phi_on_grid_ld(:,:,:) * & +!!$ phi_on_grid_jb(:,:,:) +!!$ +!!$ !call hf_v_on_grid(inode,extent,work_in_3d,& +!!$ ! work_out_3d,r_int, & +!!$ ! exx_psolver,p_scheme,pulay_radius,p_omega,& +!!$ ! p_ngauss,p_gauss, & +!!$ ! w_gauss) +!!$ +!!$ call exx_v_on_grid(inode,extent,work_in_3d_,work_out_3d_,& +!!$ r_int, & +!!$ exx_psolver,exx_pscheme,pulay_radius,p_omega,& +!!$ p_ngauss,p_gauss,& +!!$ w_gauss,fftwrho3d,reckernel_3d) +!!$ +!!$ work_in_3d_ = phi_on_grid_ia(:,:,:) * phi_on_grid_kg(:,:,:) +!!$ +!!$ !eri_pao = zero +!!$ do ii = 1, 2*extent + 1 +!!$ do jj = 1, 2*extent + 1 +!!$ do kk = 1, 2*extent + 1 +!!$ eri_pao = eri_pao + & +!!$ work_in_3d_ (ii,jj,kk) * & +!!$ work_out_3d_(ii,jj,kk) * dv +!!$ !i_norm * j_norm * k_norm * l_norm +!!$ end do +!!$ end do +!!$ end do +!!$ +!!$ !eri_pao = eri_pao +!!$ +!!$ deallocate(phi_on_grid_ia) +!!$ deallocate(phi_on_grid_jb) +!!$ deallocate(phi_on_grid_kg) +!!$ deallocate(phi_on_grid_ld) +!!$ deallocate(work_out_3d_) +!!$ deallocate(work_in_3d_) + + + + end do prim_ia + end do prim_jb + end do prim_kg + end do prim_ld + ! + + end do spherical_ld + end do spherical_kg + end do spherical_jb + end do spherical_ia + + end subroutine compute_eri_hoh + ! +end module exx_erigto diff --git a/src/exx_evalgto.f90 b/src/exx_evalgto.f90 new file mode 100644 index 000000000..a022b94f0 --- /dev/null +++ b/src/exx_evalgto.f90 @@ -0,0 +1,707 @@ +module exx_evalgto + + use datatypes + use numbers, ONLY: zero, one, two, three, four, five, six, fifteen, sixteen + use numbers, ONLY: half, quarter, very_small, pi, twopi, fourpi + implicit none + +contains + + + subroutine exx_gto_on_grid_new_new(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_int,rst) + + use timer_module, ONLY: start_timer, stop_timer + use exx_types, ONLY: unit_matrix_write, tmr_std_exx_evalgto + use exx_types, ONLY: exx_overlap, exx_cartesian, exx_gto + use GenComms, ONLY: cq_abort + + use angular_coeff_routines, ONLY: evaluate_pao, re_cart_norm + use dimens, ONLY: r_h + use gto_format_new, ONLY: gto + + implicit none + + ! << Passed variables >> + integer, intent(in) :: extent ! number of grid points [for 1 dimension] + integer, intent(in) :: inode + integer, intent(in) :: atom + integer, intent(in) :: spec + integer, intent(in) :: nsuppfuncs + + real(double), intent(in) :: xyz(3) + real(double), intent(in) :: rst(3) + real(double), intent(in) :: r_int + + real(double), dimension(2*extent+1,2*extent+1,2*extent+1,nsuppfuncs), & + intent(inout) :: phi_on_grid + + real(double), parameter :: a1g_norm = sqrt(one/(four*pi)) + real(double), parameter :: t1u_norm = sqrt(three/(four*pi)) + + ! << Local variables >> + !real(double), dimension(nsuppfuncs) :: sfsum + integer :: nx, ny, nz + integer :: mx, my, mz + integer :: px, py, pz + integer :: ex, ey, ez + + real(double) :: grid_spacing + real(double) :: x, y, z, r + real(double) :: int, n, rest + real(double) :: xyz_delta(3) + + integer :: count1, ierr, stat + integer :: i, j, p, l1, m1, acz1, ngrid + integer :: ijk_delta(3), ijk(3), kji(3), njk(3), nji(3) + + real(double) :: gto_rad, gto_cart, gto_val + real(double) :: a, d, factor + + ngrid = 2*extent+1 + grid_spacing = r_int/real(extent,double) + phi_on_grid = zero + + mx = -extent ; px = extent + my = mx ; py = px + mz = my ; pz = py + + call start_timer(tmr_std_exx_evalgto) + ! Define the overlap box + overlap_box: if (exx_overlap) then + do i = 1, 3 + n = xyz(i)/grid_spacing + rest = n - real(aint(n)) + + if (abs(rest) >= half) then + int = ceiling(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if (abs(rest) < half) then + int = floor(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if ((rest == zero)) then + int = n + xyz_delta(i) = zero + + end if + + ijk_delta(i) = int + xyz_delta(i) = xyz_delta(i)*grid_spacing + end do + + do i = 1, 3 + if (ijk_delta(i) > 0) then + ijk(i) = ijk_delta(i) + 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid - ijk_delta(i) + + else if (ijk_delta(i) < 0) then + ijk(i) = 1 + njk(i) = ngrid + ijk_delta(i) + kji(i) = -ijk_delta(i) + 1 + nji(i) = ngrid + + else + ijk(i) = 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid + + end if + end do + mx = mx +kji(1)-1 + my = my +kji(2)-1 + mz = mz +kji(3)-1 + px = px -ijk(1)+1 + py = py -ijk(2)+1 + pz = pz -ijk(3)+1 + end if overlap_box + + do i = 1, gto( spec )%nsf_gto_tot + + ex = gto( spec )%sf( i )%nx + ey = gto( spec )%sf( i )%ny + ez = gto( spec )%sf( i )%nz + + factor = re_cart_norm( l1,m1-l1-1 ) !call re_cart_norm(l1,m1-l1-1,factor) + + grid_x_loop: do nx = mx, px + x = xyz(1) + real(nx,double)*grid_spacing + rst(1) + + grid_y_loop: do ny = my, py + y = xyz(2) + real(ny,double)*grid_spacing + rst(2) + + grid_z_loop: do nz = mz, pz + z = xyz(3) + real(nz,double)*grid_spacing + rst(3) + + r = sqrt(x*x+y*y+z*z) + + gto_cart = (x**real(ex))*(y**real(ey))*(z**real(ez)) + + gto_rad = zero + primitive: do p = 1, gto( spec )%sf( i )%ngto + + a = gto( spec )%sf( i )%a( p ) + + !gto_rad = gto_rad + exp(-a*r**2) + gto_rad = gto_rad + d*exp(-a*r**2) + + end do primitive + + gto_val = gto_rad * gto_cart !* factor + phi_on_grid(nx+extent+1,ny+extent+1,nz+extent+1,i) = gto_val + + end do grid_z_loop + end do grid_y_loop + end do grid_x_loop + + end do + call stop_timer(tmr_std_exx_evalgto,.true.) + + return + end subroutine exx_gto_on_grid_new_new + + + + subroutine exx_gto_on_grid_new(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_int,rst) + + use timer_module, ONLY: start_timer, stop_timer + use exx_types, ONLY: unit_matrix_write, tmr_std_exx_evalgto + use exx_types, ONLY: exx_overlap, exx_cartesian, exx_gto + use GenComms, ONLY: cq_abort + + use angular_coeff_routines, ONLY: evaluate_pao, re_cart_norm + use dimens, ONLY: r_h + use gto_format_new, ONLY: gto + + implicit none + + ! << Passed variables >> + integer, intent(in) :: extent ! number of grid points [for 1 dimension] + integer, intent(in) :: inode + integer, intent(in) :: atom + integer, intent(in) :: spec + integer, intent(in) :: nsuppfuncs + + real(double), intent(in) :: xyz(3) + real(double), intent(in) :: rst(3) + real(double), intent(in) :: r_int + + real(double), dimension(2*extent+1,2*extent+1,2*extent+1,nsuppfuncs), & + intent(inout) :: phi_on_grid + + real(double), parameter :: a1g_norm = sqrt(one/(four*pi)) + real(double), parameter :: t1u_norm = sqrt(three/(four*pi)) + + ! << Local variables >> + !real(double), dimension(nsuppfuncs) :: sfsum + integer :: nx, ny, nz + integer :: mx, my, mz + integer :: px, py, pz + integer :: ex, ey, ez + + real(double) :: grid_spacing + real(double) :: x, y, z, r + real(double) :: int, n, rest + real(double) :: xyz_delta(3) + + integer :: count1, ierr, stat + integer :: i, j, p, l1, m1, acz1, n1, ngrid + integer :: ijk_delta(3), ijk(3), kji(3), njk(3), nji(3) + + real(double) :: gto_rad, gto_cart, gto_val + real(double) :: a, d, factor, c + + ngrid = 2*extent+1 + grid_spacing = r_int/real(extent,double) + phi_on_grid = zero + + mx = -extent ; px = extent + my = mx ; py = px + mz = my ; pz = py + + call start_timer(tmr_std_exx_evalgto) + ! Define the overlap box + overlap_box: if (exx_overlap) then + do i = 1, 3 + n = xyz(i)/grid_spacing + rest = n - real(aint(n)) + + if (abs(rest) >= half) then + int = ceiling(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if (abs(rest) < half) then + int = floor(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if ((rest == zero)) then + int = n + xyz_delta(i) = zero + + end if + + ijk_delta(i) = int + xyz_delta(i) = xyz_delta(i)*grid_spacing + end do + + do i = 1, 3 + if (ijk_delta(i) > 0) then + ijk(i) = ijk_delta(i) + 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid - ijk_delta(i) + + else if (ijk_delta(i) < 0) then + ijk(i) = 1 + njk(i) = ngrid + ijk_delta(i) + kji(i) = -ijk_delta(i) + 1 + nji(i) = ngrid + + else + ijk(i) = 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid + + end if + end do + mx = mx +kji(1)-1 + my = my +kji(2)-1 + mz = mz +kji(3)-1 + px = px -ijk(1)+1 + py = py -ijk(2)+1 + pz = pz -ijk(3)+1 + end if overlap_box + + count1 = 1 + angu_loop: do l1 = 0, gto(spec)%greatest_angmom + + !if (l1 == 0) factor = a1g_norm + !if (l1 == 1) factor = t1u_norm + + zeta_loop: do acz1 = 1, gto(spec)%angmom(l1)%n_zeta_in_angmom + + !magn_loop: do m1 = 1, gto(spec)%angmom(l1)%nf_gto + + magn_loop: do m1 = -l1, +l1 + + factor = re_cart_norm(l1,m1)! call re_cart_norm(l1,m1-l1-1,factor) + + !sph_loop: do n1 = 1, gto(nsp)%angmom(l1)%transform_sph(m1)%size + + !ex = gto(spec)%angmom(l1)%nx(m1) + !ey = gto(spec)%angmom(l1)%ny(m1) + !ez = gto(spec)%angmom(l1)%nz(m1) + + !factor = re_cart_norm(l1,m1)! call re_cart_norm(l1,m1-l1-1,factor) + + grid_x_loop: do nx = mx, px + x = xyz(1) + real(nx,double)*grid_spacing + rst(1) + + grid_y_loop: do ny = my, py + y = xyz(2) + real(ny,double)*grid_spacing + rst(2) + + grid_z_loop: do nz = mz, pz + z = xyz(3) + real(nz,double)*grid_spacing + rst(3) + + r = sqrt(x*x+y*y+z*z) + + gto_cart = zero + sph_loop: do n1 = 1, gto(spec)%angmom(l1)%transform_sph(m1)%size + + ex = gto(spec)%angmom(l1)%transform_sph(m1)%nx(n1) + ey = gto(spec)%angmom(l1)%transform_sph(m1)%ny(n1) + ez = gto(spec)%angmom(l1)%transform_sph(m1)%nz(n1) + c = gto(spec)%angmom(l1)%transform_sph(m1)%c( n1) + + gto_cart = gto_cart + c * x**real(ex) * y**real(ey) * z**real(ez) + + end do sph_loop + ! + gto_rad = zero + primitive: do p = 1, gto(spec)%angmom(l1)%zeta(acz1)%ngto + + a = gto(spec)%angmom(l1)%zeta(acz1)%a(p) + d = gto(spec)%angmom(l1)%zeta(acz1)%d(p) + + gto_rad = gto_rad + d*exp(-a*r**2) + + end do primitive + + gto_val = gto_rad * gto_cart * factor + phi_on_grid(nx+extent+1,ny+extent+1,nz+extent+1,count1) = gto_val + + end do grid_z_loop + end do grid_y_loop + end do grid_x_loop + + count1 = count1 + 1 + end do magn_loop + end do zeta_loop + end do angu_loop + + call stop_timer(tmr_std_exx_evalgto,.true.) + + return + end subroutine exx_gto_on_grid_new + + + subroutine exx_gto_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_int,rst) + + use timer_module, ONLY: start_timer, stop_timer + use exx_types, ONLY: unit_matrix_write, tmr_std_exx_evalgto + use exx_types, ONLY: exx_overlap, exx_cartesian, exx_gto + use GenComms, ONLY: cq_abort + + use angular_coeff_routines, ONLY: evaluate_pao + use dimens, ONLY: r_h + use gto_format, ONLY: gto + + implicit none + + ! << Passed variables >> + integer, intent(in) :: extent ! number of grid points [for 1 dimension] + integer, intent(in) :: inode + integer, intent(in) :: atom + integer, intent(in) :: spec + integer, intent(in) :: nsuppfuncs + + real(double), intent(in) :: xyz(3) + real(double), intent(in) :: rst(3) + real(double), intent(in) :: r_int + + real(double), dimension(nsuppfuncs,2*extent+1,2*extent+1,2*extent+1), & + intent(inout) :: phi_on_grid + + ! << Local variables >> + !real(double), dimension(nsuppfuncs) :: sfsum + integer :: nx, ny, nz + integer :: mx, my, mz + integer :: px, py, pz + integer :: ex, ey, ez + + real(double) :: grid_spacing + real(double) :: x, y, z, r + real(double) :: int, n, rest + real(double) :: xyz_delta(3) + + integer :: count1, nsf1 + integer :: ierr, stat + integer :: i, j, k, kk, ngrid + integer :: ijk_delta(3), ijk(3), kji(3), njk(3), nji(3) + + integer :: gto_lmn, index + real(double) :: gto_val, gto_sph, gto_rad, gto_cart + real(double) :: ak, dk, Nk + character(len=16) :: nt + + ngrid = 2*extent+1 + grid_spacing = r_int/real(extent,double) + phi_on_grid = zero + + mx = -extent ; px = extent + my = mx ; py = px + mz = my ; pz = py + + call start_timer(tmr_std_exx_evalgto) + ! Define the overlap box + overlap_box: if (exx_overlap) then + do i = 1, 3 + n = xyz(i)/grid_spacing + rest = n - real(aint(n)) + + if (abs(rest) >= half) then + int = ceiling(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if (abs(rest) < half) then + int = floor(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if ((rest == zero)) then + int = n + xyz_delta(i) = zero + + end if + + ijk_delta(i) = int + xyz_delta(i) = xyz_delta(i)*grid_spacing + end do + + do i = 1, 3 + if (ijk_delta(i) > 0) then + ijk(i) = ijk_delta(i) + 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid - ijk_delta(i) + + else if (ijk_delta(i) < 0) then + ijk(i) = 1 + njk(i) = ngrid + ijk_delta(i) + kji(i) = -ijk_delta(i) + 1 + nji(i) = ngrid + + else + ijk(i) = 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid + + end if + end do + mx = mx +kji(1)-1 + my = my +kji(2)-1 + mz = mz +kji(3)-1 + px = px -ijk(1)+1 + py = py -ijk(2)+1 + pz = pz -ijk(3)+1 + end if overlap_box +!!$ + count1 = 1 + !print*, + shell_loop: do nsf1 = 1, gto( spec )%nshell + + do index = 1, gto( spec )%shell( nsf1 )%nf + + ex = gto( spec )%shell( nsf1 )%nx( index ) + ey = gto( spec )%shell( nsf1 )%ny( index ) + ez = gto( spec )%shell( nsf1 )%nz( index ) + nt = gto( spec )%shell( nsf1 )%nt( index ) + + !print*, gto( spec )%label, 'ex ey ez', ex, ey, ez, trim(nt), & + ! (gto( spec )%shell( nsf1 )%ak( k ), k = 1, gto( spec )%shell( nsf1 )%n) + ! + grid_x_loop: do nx = mx, px + x = xyz(1) + real(nx,double)*grid_spacing + rst(1) + + grid_y_loop: do ny = my, py + y = xyz(2) + real(ny,double)*grid_spacing + rst(2) + + grid_z_loop: do nz = mz, pz + z = xyz(3) + real(nz,double)*grid_spacing + rst(3) + + r = sqrt(x*x+y*y+z*z) + + gto_cart = (x**real(ex))*(y**real(ey))*(z**real(ez)) + + gto_rad = zero + do k = 1, gto( spec )%shell( nsf1 )%n + ak = gto( spec )%shell( nsf1 )%ak( k ) + dk = gto( spec )%shell( nsf1 )%dk( k ) + Nk = gto( spec )%shell( nsf1 )%Nk( k, index ) + + gto_rad = gto_rad + exp(-ak*r**2)!*Nk + + end do + + + gto_val = gto_rad * gto_cart ! / ( sqrt(4*pi) ) + + phi_on_grid(count1,& + nx+extent+1, & + ny+extent+1, & + nz+extent+1) = gto_val + + end do grid_z_loop + end do grid_y_loop + end do grid_x_loop + + count1 = count1 + 1 + end do + end do shell_loop + + call stop_timer(tmr_std_exx_evalgto,.true.) + + return + end subroutine exx_gto_on_grid + ! + subroutine exx_gto_on_grid_prim(inode,atom,spec,extent,xyz,phi_on_grid,r_int,rst,ex,ey,ez,ak) + + use timer_module, ONLY: start_timer, stop_timer + use exx_types, ONLY: unit_matrix_write, tmr_std_exx_evalgto + use exx_types, ONLY: exx_overlap, exx_cartesian, exx_gto + use GenComms, ONLY: cq_abort + + use angular_coeff_routines, ONLY: evaluate_pao + use dimens, ONLY: r_h + use gto_format, ONLY: gto + + implicit none + + ! << Passed variables >> + integer, intent(in) :: extent ! number of grid points [for 1 dimension] + integer, intent(in) :: inode + integer, intent(in) :: atom + integer, intent(in) :: spec + !integer, intent(in) :: nsuppfuncs + + real(double), intent(in) :: xyz(3) + real(double), intent(in) :: rst(3) + real(double), intent(in) :: r_int + + real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & + intent(inout) :: phi_on_grid + + ! << Local variables >> + !real(double), dimension(nsuppfuncs) :: sfsum + integer :: nx, ny, nz + integer :: mx, my, mz + integer :: px, py, pz + integer :: ex, ey, ez + + real(double) :: grid_spacing + real(double) :: x, y, z, r + real(double) :: int, n, rest + real(double) :: xyz_delta(3) + + integer :: count1, nsf1 + integer :: ierr, stat + integer :: i, j, k, kk, ngrid + integer :: ijk_delta(3), ijk(3), kji(3), njk(3), nji(3) + + integer :: gto_lmn, index, l1 + real(double) :: gto_val, gto_sph, gto_rad, gto_cart + real(double) :: ak, dk, Nk, factor + + real(double), parameter :: a1g_norm = sqrt(one/(four*pi)) + real(double), parameter :: t1u_norm = sqrt(three/(four*pi)) + + + ngrid = 2*extent+1 + grid_spacing = r_int/real(extent,double) + phi_on_grid = zero + + mx = -extent ; px = extent + my = mx ; py = px + mz = my ; pz = py + + call start_timer(tmr_std_exx_evalgto) + ! + factor = 1.0d0 + !l1 = nx + ny + nz + !if (l1 == 0) factor = a1g_norm + !if (l1 == 1) factor = t1u_norm + ! + grid_x_loop: do nx = mx, px + x = xyz(1) + real(nx,double)*grid_spacing + rst(1) + + grid_y_loop: do ny = my, py + y = xyz(2) + real(ny,double)*grid_spacing + rst(2) + + grid_z_loop: do nz = mz, pz + z = xyz(3) + real(nz,double)*grid_spacing + rst(3) + + r = sqrt(x*x+y*y+z*z) + + gto_cart = (x**real(ex))*(y**real(ey))*(z**real(ez)) + + gto_rad = exp(-ak*r**2) + + gto_val = gto_rad * gto_cart + + phi_on_grid(& + nx+extent+1, & + ny+extent+1, & + nz+extent+1) = gto_val * factor + + end do grid_z_loop + end do grid_y_loop + end do grid_x_loop + + call stop_timer(tmr_std_exx_evalgto,.true.) + + return + end subroutine exx_gto_on_grid_prim + ! +!!$ subroutine re_cart_norm(l,m,norm) +!!$ +!!$ use datatypes +!!$ use numbers +!!$ use GenComms,ONLY: cq_abort +!!$ +!!$ implicit none +!!$ ! +!!$ ! +!!$ integer, intent(in) :: l, m +!!$ real(double), intent(out):: norm +!!$ ! +!!$ real(double), parameter :: a1g_norm = sqrt(one/(four*pi)) +!!$ real(double), parameter :: t1u_norm = sqrt(three/(four*pi)) +!!$ real(double), parameter :: t2g_norm = sqrt(fifteen/(four*pi)) +!!$ real(double), parameter :: eg_a_norm = sqrt(fifteen/(sixteen*pi)) +!!$ real(double), parameter :: eg_b_norm = sqrt(five/(sixteen*pi)) +!!$ ! +!!$ real(double), parameter :: f0_norm = sqrt(seven/(sixteen*pi)) +!!$ real(double), parameter :: f1_norm = sqrt( 21.0_double/(sixteen*two*pi)) +!!$ real(double), parameter :: f2_norm = sqrt(105.0_double/(sixteen*pi)) +!!$ real(double), parameter :: f3_norm = sqrt( 35.0_double/(sixteen*two*pi)) +!!$ ! +!!$ integer :: i +!!$ ! +!!$ if(l == 0) then !s-type function +!!$ ! +!!$ norm = a1g_norm +!!$ ! +!!$ else if(l == 1) then !p-type function +!!$ ! +!!$ norm = t1u_norm +!!$ ! +!!$ else if(l == 2) then !d-type function +!!$ ! +!!$ select case( m ) +!!$ +!!$ case( 3 ) ! d_{x2-y2} +!!$ norm = 1.0d0 +!!$ case( 2 ) ! d_{x2-y2} +!!$ norm = eg_a_norm !(x*x-y*y) +!!$ case( 1 ) ! d_{xz} +!!$ norm = t2g_norm !(x*z) +!!$ case( 0 ) ! d_{z2} +!!$ norm = eg_b_norm!(3*z*z-r*r) +!!$ case(-1 ) ! d_{yz} +!!$ norm = t2g_norm !(y*z) +!!$ case(-2 ) ! d_{xy} +!!$ norm =-t2g_norm !(x*y) ! take care phase factor +!!$ case default +!!$ call cq_abort('re_cart_norm/problem with (l,m) =',l,m) +!!$ end select +!!$ ! +!!$ else if(l == 3) then !f-type function +!!$ ! +!!$ select case( m ) +!!$ case( 3 ) ! f_{x3-xy2} +!!$ norm = f3_norm !*(x*x - 3*y*y)*x +!!$ case( 2 ) ! f_{zx2-zy2} +!!$ norm = f2_norm !*(x*x - y*y)*z +!!$ case( 1 ) ! f_{xz2} +!!$ norm = f1_norm !*(5*z*z - r*r)*x +!!$ case( 0 ) ! f_{z3} +!!$ norm = f0_norm !*(5*z*z - 3*r*r)*z +!!$ case(-1 ) ! f_{yz2} +!!$ norm = f1_norm !(5*z*z - r*r)*y +!!$ case(-2 ) ! f_{xyz} +!!$ norm = f2_norm !x*y*z +!!$ case(-3 ) ! f_{3yx2-y3} +!!$ norm = f3_norm !(3*x*x - y*y)*y +!!$ case default +!!$ call cq_abort('re_cart_norm/problem with (l,m) =',l,m) +!!$ end select +!!$ ! +!!$ else if( l > 3) then +!!$ call cq_abort('re_cart_norm/not implemented for l > 3') +!!$ else +!!$ call cq_abort('re_cart_norm/problem with l =',l) +!!$ end if +!!$ +!!$ end subroutine re_cart_norm + +end module exx_evalgto diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index e0d0ec395..a54627ea2 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -15,12 +15,21 @@ module exx_evalpao !! 2016/12/29 21:30 nakata !! Used pao information instead of blips_on_atom, and !! removed support_spec_format (blips_on_atom), which is no longer needed +!! 2019/01/23 11:20 lionel +!! pao on grid are now evaluated from evaluate_pao in ol_ang_coeff_subs.f90 +!! Cartesian system is preferred in this case (faster) cf. exx_cartesian = T/F +!! 2023/15/23 14:03 lionel +!! Added dummy argument to evaluate_pao +!! 2024/02/28 11:00 Connor +!! Added OpenMP thread parallelisation around xyz loops +!! subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_int,rst) use numbers, only: zero, one, two, three, four, five, six, fifteen, sixteen use numbers, only: half, quarter, very_small, pi, twopi, fourpi use exx_types, only: unit_matrix_write, tmr_std_exx_evalpao - use exx_types, only: exx_overlap, exx_cartesian + use exx_types, only: exx_overlap, exx_cartesian, exx_gto, exx_gto_poisson + use exx_evalgto, only: exx_gto_on_grid_new use angular_coeff_routines, only: evaluate_pao use dimens, only: r_h @@ -43,7 +52,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i intent(inout) :: phi_on_grid ! << Local variables >> - real(double), dimension(nsuppfuncs) :: sfsum + !real(double), dimension(nsuppfuncs) :: sfsum integer :: nx, ny, nz integer :: mx, my, mz @@ -53,7 +62,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i real(double) :: grid_spacing real(double) :: x, y, z, r real(double) :: int, n, rest - real(double) :: xyz_delta(3) + real(double) :: xyz_delta(3), xyz_offset(3) integer :: count1, nsf1 integer :: ierr, stat @@ -63,7 +72,8 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i real(double) :: xj1, xj2, a, b, c, d, del_r, alpha real(double) :: a_table, b_table, c_table, d_table - + integer :: i_dummy = 0 + ! << Called subroutine variables >> real(double) :: pao_val, y_val @@ -73,191 +83,115 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i real(double), parameter :: eg_a_norm = sqrt(fifteen/(sixteen*pi)) real(double), parameter :: eg_b_norm = sqrt(five/(sixteen*pi)) - ngrid = 2*extent+1 - grid_spacing = r_int/real(extent,double) - phi_on_grid = zero - sfsum = zero - - mx = -extent ; px = extent - my = mx ; py = px - mz = my ; pz = py - - call start_timer(tmr_std_exx_evalpao) - - !Define the overlap box - overlap_box: if (exx_overlap) then - do i = 1, 3 - n = xyz(i)/ grid_spacing - rest = n - real(aint(n)) - - if (abs(rest) >= half) then - int = ceiling(abs(n)) - int = sign(int,n) - xyz_delta(i) = int - n - - else if (abs(rest) < half) then - int = floor(abs(n)) - int = sign(int,n) - xyz_delta(i) = int - n - - else if ((rest == zero)) then - int = n - xyz_delta(i) = zero - - end if - - ijk_delta(i) = int - xyz_delta(i) = xyz_delta(i)*grid_spacing - end do - - do i = 1, 3 - if (ijk_delta(i) > 0) then - ijk(i) = ijk_delta(i) + 1 - njk(i) = ngrid - kji(i) = 1 - nji(i) = ngrid - ijk_delta(i) - - else if (ijk_delta(i) < 0) then - ijk(i) = 1 - njk(i) = ngrid + ijk_delta(i) - kji(i) = -ijk_delta(i) + 1 - nji(i) = ngrid - - else - ijk(i) = 1 - njk(i) = ngrid - kji(i) = 1 - nji(i) = ngrid - - end if - !write(*,'(5F12.6,4I6)') xyz(i), n, int, rest, & - ! xyz_delta(i), ijk(i), njk(i), kji(i), nji(i) - !write(*,'(4I6)') ijk(i), njk(i), kji(i), nji(i) - - end do - mx = mx +kji(1)-1 - my = my +kji(2)-1 - mz = mz +kji(3)-1 - px = px -ijk(1)+1 - py = py -ijk(2)+1 - pz = pz -ijk(3)+1 - end if overlap_box - - grid_x_loop: do nx = mx, px - x = xyz(1) + real(nx,double)*grid_spacing + rst(1) - - grid_y_loop: do ny = my, py - y = xyz(2) + real(ny,double)*grid_spacing + rst(2) - - grid_z_loop: do nz = mz, pz - z = xyz(3) + real(nz,double)*grid_spacing + rst(3) - - !norm = sqrt((x-xyz(1))**2+(y-xyz(2))**2+(z-xyz(3))**2) - !if (norm <= r_h) then - - r = sqrt(x*x+y*y+z*z) - !if(r < very_small) then - ! r = zero - !end if - - !print*, '1 cycle start' - - count1 = 1 - sfsum = zero - angu_loop: do l1 = 0, pao(spec)%greatest_angmom - - zeta_loop: do acz = 1, pao(spec)%angmom(l1)%n_zeta_in_angmom - - magn_loop: do m1 = -l1, l1 - - pao_val = zero - y_val = zero - rec_ylm: if (.not.exx_cartesian) then - call evaluate_pao(0,spec,l1,acz,m1,x,y,z,pao_val) - else - npts = pao(spec)%angmom(l1)%zeta(acz)%length - del_r = (pao(spec)%angmom(l1)%zeta(acz)%cutoff/& - (pao(spec)%angmom(l1)%zeta(acz)%length-1)) - - n1 = floor(r/del_r) - n2 = n1 + 1 - - if(n2 > npts-1) then - pao_val = 0.0_double - - else - xj1 = n1 * del_r - xj2 = xj1 + del_r - - a = (xj2 - r)/del_r - b = 1.0_double - a - c = a*(a*a - 1.0_double)*del_r*del_r/6.0_double - d = b*(b*b - 1.0_double)*del_r*del_r/6.0_double - - a_table = pao(spec)%angmom(l1)%zeta(acz)%table(n1+1) - b_table = pao(spec)%angmom(l1)%zeta(acz)%table(n2+1) - c_table = pao(spec)%angmom(l1)%zeta(acz)%table2(n1+1) - d_table = pao(spec)%angmom(l1)%zeta(acz)%table2(n2+1) - - pao_val = a*a_table + b*b_table + c*c_table + d*d_table - - if (l1 == 0) then !s-type function - y_val = a1g_norm - - else if(l1 == 1) then !p-type function - r_p: if (r > zero) then - select case(m1) - case( 1) !p_x - y_val = t1u_norm*x - case( 0) !p_z - y_val = t1u_norm*z - case(-1) !p_y - y_val = t1u_norm*y - case default - call cq_abort('exx_phi_on_grid/Unrecognized magn. m ',m1) - end select - else - y_val = zero - end if r_p - else if(l1 == 2) then !d-type function - r_d: if (r > zero) then - select case(m1) - case( 2) ! d_{x2-y2} - y_val = eg_a_norm*(x*x-y*y) - case( 1) ! d_{xz} - y_val = t2g_norm*(x*z) - case( 0) ! d_{z2} - y_val = eg_b_norm*(3.0d0*z*z-r*r) - case(-1) ! d_{yz} - y_val = t2g_norm*(y*z) - case(-2) ! d_{yz} - y_val = -t2g_norm*(x*y) ! Take care phase factor - case default - call cq_abort('exx_phi_on_grid/Unrecognized mag. m ',m1) - end select - else - y_val = zero - end if r_d - else - call cq_abort('exx_phi_on_grid/Unrecognized angul. l ',l1) - end if - - pao_val = pao_val*y_val - end if - end if rec_ylm - - ! Put pao_val directly into phi_on_grid - ! (only for primitive PAOs and not for blips) - phi_on_grid(nx+extent+1,ny+extent+1,nz+extent+1,count1) = pao_val - - count1 = count1 + 1 - end do magn_loop - end do zeta_loop - end do angu_loop - - end do grid_z_loop - end do grid_y_loop - end do grid_x_loop + if (exx_gto_poisson) then + call exx_gto_on_grid_new(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_int,rst) + else + + ngrid = 2*extent+1 + grid_spacing = r_int/real(extent,double) + phi_on_grid = zero + !sfsum = zero + + mx = -extent ; px = extent + my = mx ; py = px + mz = my ; pz = py + + call start_timer(tmr_std_exx_evalpao) + + !Define the overlap box + overlap_box: if (exx_overlap) then + do i = 1, 3 + n = xyz(i)/ grid_spacing + rest = n - real(aint(n)) + + if (abs(rest) >= half) then + int = ceiling(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if (abs(rest) < half) then + int = floor(abs(n)) + int = sign(int,n) + xyz_delta(i) = int - n + + else if ((rest == zero)) then + int = n + xyz_delta(i) = zero + + end if + + ijk_delta(i) = int + xyz_delta(i) = xyz_delta(i)*grid_spacing + end do + + do i = 1, 3 + if (ijk_delta(i) > 0) then + ijk(i) = ijk_delta(i) + 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid - ijk_delta(i) + + else if (ijk_delta(i) < 0) then + ijk(i) = 1 + njk(i) = ngrid + ijk_delta(i) + kji(i) = -ijk_delta(i) + 1 + nji(i) = ngrid + + else + ijk(i) = 1 + njk(i) = ngrid + kji(i) = 1 + nji(i) = ngrid + + end if + !write(*,'(5F12.6,4I6)') xyz(i), n, int, rest, & + ! xyz_delta(i), ijk(i), njk(i), kji(i), nji(i) + !write(*,'(4I6)') ijk(i), njk(i), kji(i), nji(i) + + end do + mx = mx +kji(1)-1 + my = my +kji(2)-1 + mz = mz +kji(3)-1 + px = px -ijk(1)+1 + py = py -ijk(2)+1 + pz = pz -ijk(3)+1 + end if overlap_box + xyz_offset = xyz + rst + + !$omp parallel do collapse(3) schedule(runtime) default(none) & + !$omp shared(mx,my,mz,px,py,pz,grid_spacing,xyz_offset,pao, & + !$omp spec,phi_on_grid,i_dummy,exx_cartesian,extent) & + !$omp private(nx,ny,nz,x,y,z,count1,l1,acz,m1,pao_val) + grid_x_loop: do nx = mx, px + grid_y_loop: do ny = my, py + grid_z_loop: do nz = mz, pz + x = nx*grid_spacing + xyz_offset(1) + y = ny*grid_spacing + xyz_offset(2) + z = nz*grid_spacing + xyz_offset(3) + + count1 = 1 + angu_loop: do l1 = 0, pao(spec)%greatest_angmom + + zeta_loop: do acz = 1, pao(spec)%angmom(l1)%n_zeta_in_angmom + + magn_loop: do m1 = -l1, l1 + + call evaluate_pao(i_dummy,spec,l1,acz,m1,x,y,z,pao_val,exx_cartesian) + + ! Put pao_val directly into phi_on_grid + ! (only for primitive PAOs and not for blips) + phi_on_grid(nx+extent+1,ny+extent+1,nz+extent+1,count1) = pao_val + count1 = count1 + 1 + end do magn_loop + end do zeta_loop + end do angu_loop + + end do grid_z_loop + end do grid_y_loop + end do grid_x_loop + !$omp end parallel do + + end if call stop_timer(tmr_std_exx_evalpao,.true.) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index c5bed2b8c..425d5f8aa 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -12,7 +12,7 @@ !! exx_kernel_default !! !! PURPOSE -!! Holds the routines to compute exact exchange matrix (matX) +!! Holds the routines to compute exact exchange matrix (matXatomf) !! Parallelized version deriving from multiply_kernel_default !! !! AUTHOR @@ -47,11 +47,11 @@ module exx_kernel_default use timer_module, only: start_timer, stop_timer, print_timer, lun_tmr use timer_module, only: start_backtrace, stop_backtrace, cq_timer use timer_stdclocks_module, only: tmr_std_exx - - !**** ISF Poisson solver Will be available in the forthcoming version + use global_module, only: exx_cutoff + !use dimens, only: r_exx !use Poisson_Solver, only: PSolver, createKernel, gequad - - use exx_types, only: reckernel_3d, fftwrho3d, exx_debug + + use exx_types, only: reckernel_3d, exx_debug use exx_io implicit none @@ -59,10 +59,10 @@ module exx_kernel_default ! Area identification integer, parameter, private :: area = 13 -!!*** - + !!*** + contains - + !!****f* exx_kernel_default/get_X_matrix * !! !! NAME @@ -86,9 +86,13 @@ module exx_kernel_default !! tags) !! 2018/11/13 18:00 nakata !! Removed matS which was passed but not used + !! 2020/12/06 16:26 Lionel + !! added calculation of ERIs with storage + !! 2020/28/12 17:40 Lionel + !! added numerical ERI filtering (usefull for debugg) !! SOURCE !! - subroutine get_X_matrix( exxspin, level ) + subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) use numbers use global_module @@ -100,53 +104,55 @@ subroutine get_X_matrix( exxspin, level ) use GenComms, only: my_barrier, cq_abort, mtime use multiply_module, only: prefetch ! - use energy, only: exx_energy - ! - use primary_module, only: bundle - use cover_module, only: BCS_parts - use matrix_data, only: mat, Hrange, Srange, Xrange, SXrange, halo, rcut + use matrix_data, only: Hrange, Srange, Xrange, SXrange use mult_module, only: S_X_SX, mat_p, mult - use mult_module, only: matX, matK, matrix_scale, matrix_trace + use mult_module, only: matXatomf, matK, matrix_scale, matrix_trace use mult_module, only: matrix_product_trace, matrix_product_trace_length - use mult_module, only: return_matrix_value, matrix_pos + use mult_module, only: return_matrix_value, matrix_pos, matrix_sum use mult_module, only: store_matrix_value, store_matrix_value_pos - use memory_module, only: write_mem_use + use mult_module, only: matrix_transpose, allocate_temp_matrix, free_temp_matrix, matX, S_trans + use memory_module, only: write_mem_use, reg_alloc_mem, reg_dealloc_mem, type_dbl, type_int use species_module, only: nsf_species ! use exx_memory, only: exx_mem_alloc ! - use exx_types, only: prim_atomic_data, neigh_atomic_data, & - tmr_std_exx_evalpao, & - tmr_std_exx_setup, tmr_std_exx_fetch_K, & + use fft_interface_module, only: fft3_init_wrapper + ! + use exx_types, only: prim_atomic_data, neigh_atomic_data, store_eris, & + tmr_std_exx_evalpao, tmr_std_exx_nsup, & + tmr_std_exx_setup, tmr_std_exx_barrier, & tmr_std_exx_fetch, tmr_std_exx_accumul, & tmr_std_exx_matmult, tmr_std_exx_poisson, & tmr_std_exx_allocat, tmr_std_exx_dealloc, & - tmr_std_exx_fetch, tmr_std_exx_kernel, & - unit_matrix_write, unit_output_write, & - unit_timers_write, unit_screen_write, & - unit_memory_write + tmr_std_exx_comms, tmr_std_exx_kernel, & + unit_timers_write, unit_memory_write, & + unit_exx_debug, unit_eri_debug, & + unit_eri_filter_debug, & + file_exx_timers, file_exx_memory, & + file_exx_debug, file_eri_debug, & + file_eri_filter_debug - use exx_types, only: grid_spacing, r_int, extent, & - ewald_alpha, ewald_charge, ewald_rho, ewald_pot, & + use exx_types, only: exx_alloc, r_int, extent, & + ewald_alpha, ewald_rho, ewald_pot, & pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & - exx_psolver,p_scheme, isf_order, ngrid, kernel, & - exx_alloc, exx_mem, exx_phil, exx_screen_pao, & - exx_total_time + exx_psolver,exx_pscheme, kernel, & + exx_total_time, eris, exx_filter, exx_gto ! - use exx_module,only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot + use exx_poisson, only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot ! - !**** ISF Poisson solver Will be available in the forthcoming version - !use Poisson_Solver, only: createBeylkin + use input_module, only: fdf_boolean ! implicit none - integer, optional :: level + integer, intent(in), optional :: level + integer, intent(in) :: exxspin, scheme + logical, intent(in) :: backup_eris + + integer, intent(in) :: niter, siter ! Local variables - integer :: exxspin - integer :: lab_const - integer :: invdir,ierr,kpart,ind_part,ncover_yz,n_which,ipart,nnode - integer :: icall,n_cont,kpart_next,ind_partN,k_off + integer :: invdir,ierr,kpart,ind_part,ncover_yz,ipart,nnode + integer :: icall,n_cont,k_off integer :: icall2,stat,ilen2,lenb_rem ! Remote variables to be allocated integer(integ),allocatable :: ibpart_rem(:) @@ -161,12 +167,8 @@ subroutine get_X_matrix( exxspin, level ) integer(integ),pointer :: ibndimj_rem(:) ! Arrays for remote variables to point to - - - integer, target :: part_array(3*mult(S_X_SX)%parts%mx_mem_grp+ & - 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs) - + 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs) integer, allocatable, dimension(:) :: recv_part @@ -174,158 +176,160 @@ subroutine get_X_matrix( exxspin, level ) integer, dimension(MPI_STATUS_SIZE) :: mpi_stat integer :: offset,sends,i,j - logical :: flag,call_flag + logical :: get_exx real(double) :: t0,t1 - - integer :: iprim, np, nsf1, nsf2, gcspart - integer :: maxsuppfuncs - - type(prim_atomic_data) :: ia !i_alpha - type(neigh_atomic_data) :: jb !j_beta - type(neigh_atomic_data) :: kg !k_gamma - type(neigh_atomic_data) :: ld !l_delta - ! - real(double) :: xyz_ghost(3), r_ghost, tmp - integer :: wheremat - ! - integer :: unit1, unit2, unit3, unit4, unit5 - character(len=20) :: filename1, filename2, filename3, filename4, filename5, filename6, filename7 + integer :: maxsuppfuncs, nb_eris type(cq_timer) :: backtrace_timer - integer :: backtrace_level + integer :: backtrace_level, mattmp ! !============================================================================================================== -!****lat<$ + !****lat<$ if ( present(level) ) backtrace_level = level+1 if ( .not. present(level) ) backtrace_level = -10 call start_backtrace(t=backtrace_timer,who='get_X_matrix',& where=area,level=backtrace_level,echo=.true.) -!****lat>$ - + !****lat>$ + call start_timer(tmr_std_exx) call start_timer(tmr_std_exx_setup) ! if ( iprint_exx > 3 ) then - !call io_assign(unit_matrix_write) - !unit1 = unit_matrix_write - !unit1 = 100001 - !unit_matrix_write = unit1 - !call get_file_name('exx_matrix.debug',numprocs,inode,filename1) - !open(unit1,file=filename1) - - !call io_assign(unit_output_write) - !unit2 = unit_output_write - !unit2 = 100002 - !unit_output_write = unit2 - !call get_file_name('exx_output.debug',numprocs,inode,filename2) - !open(unit2,file=filename2) - - call io_assign(unit_timers_write) - call get_file_name('exx_timers',numprocs,inode,filename3) - open(unit_timers_write,file=filename3) ! + if (fdf_boolean('IO.WriteOutToFile',.true.)) then + if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1 .and. (scheme == 1 .or. scheme == 2 ) )) then + call io_assign(unit_timers_write) + call get_file_name('exx_timers',numprocs,inode,file_exx_timers) + open(unit_timers_write,file=file_exx_timers) + ! + call io_assign(unit_memory_write) + call get_file_name('exx_memory',numprocs,inode,file_exx_memory) + open(unit_memory_write,file=file_exx_memory) + ! + else + + open(unit_timers_write,file=file_exx_timers,status='old', position='append') + open(unit_memory_write,file=file_exx_memory,status='old', position='append') + end if + else + unit_timers_write = 6 + unit_memory_write = 6 + end if ! - call io_assign(unit_memory_write) - call get_file_name('exx_memory',numprocs,inode,filename4) - open(unit_memory_write,file=filename4) - - !call io_assign(unit_screen_write) - !unit5 = unit_screen_write - !unit5 = 100005 - !unit_screen_write = unit5 - !call get_file_name('exx_screen.debug',numprocs,inode,filename5) - !open(unit5,file=filename5) - - !call io_assign(unit_exx_debug) - !call get_file_name('Exx_debug.debug',numprocs,inode,filename6) - !open(unit_exx_debug,file=filename6) - !call exx_write_head(unit_exx_debug,inode,bundle%groups_on_node) - ! - !call exx_global_write() + end if + + if ( exx_debug ) then + + if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1 .and. (scheme == 1 .or. scheme == 2 ) )) then + call io_assign(unit_exx_debug) + call get_file_name('exx_debug',numprocs,inode,file_exx_debug) + open(unit_exx_debug,file=file_exx_debug) + ! + call io_assign(unit_eri_debug) + call get_file_name('eri_debug',numprocs,inode,file_eri_debug) + open(unit_eri_debug,file=file_eri_debug) + ! + call io_assign(unit_eri_filter_debug) + call get_file_name('eri_filter_debug',numprocs,inode,file_eri_filter_debug) + open(unit_eri_filter_debug,file=file_eri_filter_debug) + ! + else + open(unit_exx_debug,file=file_exx_debug,status='old', position='append') + open(unit_eri_debug,file=file_eri_debug,status='old', position='append') + open(unit_eri_filter_debug,file=file_eri_filter_debug,status='old', position='append') + ! + end if ! end if ! maxsuppfuncs = maxval(nsf_species) ! - call exx_mem_alloc(extent,0,0,'work_3d' ,'alloc') + if ( scheme > 0 ) then + call exx_mem_alloc(extent,0,0,'work_3d' ,'alloc') + end if ! !DRB! This appears to set up the different Poisson solvers if (exx_psolver == 'fftw') then call exx_mem_alloc(extent,0,0,'fftw_3d','alloc') call exx_mem_alloc(extent,0,0,'reckernel_3d','alloc') - poisson_fftw: select case(p_scheme) + poisson_fftw: select case(exx_pscheme) case('default') - call exx_scal_rho_3d(inode,extent,r_int,p_scheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss) + call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & + p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) case('ewald') call exx_mem_alloc(extent,0,0,'ewald_3d','alloc') call exx_ewald_rho(ewald_rho,extent,ewald_alpha,r_int) call exx_ewald_pot(ewald_pot,extent,ewald_alpha,r_int) - call exx_scal_rho_3d(inode,extent,r_int,p_scheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss) - + call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & + p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) + case('pulay') - call exx_scal_rho_3d(inode,extent,r_int,p_scheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss) + call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & + p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) case('yukawa') - call exx_scal_rho_3d(inode,extent,r_int,p_scheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss) + call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & + p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) case('gauss') - call cq_abort('EXX: Gaussian representation if 1/r for solving & - &the Poisson equation & - &is currently under testing...') - !call createBeylkin(p_gauss,w_gauss,r_int) - !call exx_scal_rho_3d(inode,extent,r_int,p_scheme,pulay_radius, & - ! p_omega,p_ngauss,p_gauss,w_gauss) + call cq_abort('EXX Gaussian representation if 1/r for solving & + &the Poisson equation & + &is currently under testing...') case default - call exx_scal_rho_3d(inode,extent,r_int,p_scheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss) + call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & + p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) end select poisson_fftw else if (exx_psolver == 'isf') then - call cq_abort('EXX: ISF Poisson solver is not available yet ; & - &under optimisation...') - !call exx_mem_alloc(extent,0,0,'isf_rho','alloc') - !call createKernel('F',ngrid,ngrid,ngrid,grid_spacing,grid_spacing,grid_spacing,isf_order,& - ! 0,1,kernel) - + call cq_abort('EXX with ISF Poisson solver disabled') + ! end if call stop_timer(tmr_std_exx_setup,.true.) ! - !DRB! Zero matrix - spin polarised possible - fix this later ? - !DRB! Where is matX allocated ? immi - !call matrix_scale(zero, matX(1)) - ! - ! - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','alloc') - ! - call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','alloc') + if ( .not. exx_alloc ) then + ! + if ( scheme > 0 ) then + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','alloc') + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','alloc') + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','alloc') + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','alloc') + ! + if ( scheme == 1 ) then + call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') + call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') + ! + end if + ! + end if + ! + end if ! + if ( scheme == 3 ) then + ! + if ( niter == 1 .and. exxspin==1) then + allocate( eris( mult(S_X_SX)%ahalo%np_in_halo ), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to eris/exx !',stat) + end if + ! + end if ! + ! !============================================================================================================== ! - call matrix_scale(zero,matX( exxspin )) + call matrix_scale(zero,matXatomf( exxspin )) ! call start_timer(tmr_std_exx_kernel) ! call start_timer(tmr_std_exx_allocat) if(iprint_mat>3.AND.myid==0) t0 = mtime() ! Allocate memory for the elements - allocate(ibpart_rem(mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs),STAT=stat) + allocate(ibpart_rem(mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs),STAT=stat) if(stat/=0) call cq_abort('mat_mult: error allocating ibpart_rem') call stop_timer(tmr_std_exx_allocat,.true.) ! @@ -341,49 +345,26 @@ subroutine get_X_matrix( exxspin, level ) call start_timer(tmr_std_exx_allocat) allocate(nreqs(sends*2),STAT=stat) if(stat/=0) call cq_abort("mat_mult: Error allocating nreqs",sends,stat) - call stop_timer(tmr_std_exx_allocat,.true.) allocate(recv_part(0:mult(S_X_SX)%comms%inode),STAT=stat) if(stat/=0) call cq_abort('mat_mult: error allocating recv_part') + call stop_timer(tmr_std_exx_allocat,.true.) + ! recv_part = zero ! sends = 0 invdir = 0 - call Mquest_start_send(mult(S_X_SX),mat_p(matK( exxspin ))%matrix,nreqs,myid,mult(S_X_SX)%prim%mx_ngonn,sends) - !ncover_yz=mult(S_X_SX)%gcs%ncovery*mult(S_X_SX)%gcs%ncoverz - ncover_yz=mult(S_X_SX)%gcs%ncovery*mult(S_X_SX)%gcs%ncoverz ! - ! #ifdef OMP_M - ! !$omp parallel default(none) & - ! !$omp shared(a, b, c, a_b_c, myid, lena, lenc, tmr_std_allocation, & - ! !$omp ncover_yz, ibpart_rem, atrans, usegemm) & - ! !$omp private(kpart, icall, ind_part, ipart, nnode, b_rem, & - ! !$omp lenb_rem, n_cont, part_array, ilen2, offset, & - ! !$omp nbnab_rem, ibind_rem, ib_nd_acc_rem, ibseq_rem, & - ! !$omp npxyz_rem, ibndimj_rem, k_off, icall2) - ! !$omp do - ! #end if - ! - if ( exx_debug ) then - call hf_write_info(unit1,inode,10,mult(S_X_SX)%ahalo%np_in_halo,0,0,0,0, & - 0,0,'XX',xyz_ghost,r_ghost,0,0,0,zero,zero,0) - end if + call start_timer(tmr_std_exx_comms) + call Mquest_start_send(mult(S_X_SX),mat_p(matK( exxspin ))%matrix,nreqs,myid,mult(S_X_SX)%prim%mx_ngonn,sends) + call stop_timer(tmr_std_exx_comms,.true.) ! + ncover_yz=mult(S_X_SX)%gcs%ncovery*mult(S_X_SX)%gcs%ncoverz ! - !call hf_write_info(unit1,inode,10,bundle%groups_on_node,0,0,0,0, & - ! 0,0,'XX',xyz_ghost,r_ghost,0,0,0,zero,zero,0) ! - xyz_ghost = zero - r_ghost = zero do kpart = 1,mult(S_X_SX)%ahalo%np_in_halo ! Main loop icall=1 ind_part = mult(S_X_SX)%ahalo%lab_hcell(kpart) ! - !print*, 'inode', inode,'kpart', kpart, ind_part - if ( exx_debug ) then - call hf_write_info(unit1,inode,20,0,kpart,mult(S_X_SX)%ahalo%np_in_halo,0,0, & - 0,0,'XX',xyz_ghost,r_ghost,0,0,0,zero,zero,0) - end if - ! if(kpart>1) then ! Is it a periodic image of the previous partition ? if(ind_part.eq.mult(S_X_SX)%ahalo%lab_hcell(kpart-1)) then icall=0 @@ -392,19 +373,26 @@ subroutine get_X_matrix( exxspin, level ) nnode = mult(S_X_SX)%comms%neigh_node_list(kpart) recv_part(nnode) = recv_part(nnode)+1 ! + call start_timer(tmr_std_exx_dealloc) if(allocated(b_rem)) deallocate(b_rem) + call stop_timer(tmr_std_exx_dealloc,.true.) + ! if(mult(S_X_SX)%parts%i_cc2node(ind_part)==myid+1) then lenb_rem = mult(S_X_SX)%bmat(ipart)%part_nd_nabs else lenb_rem = mult(S_X_SX)%comms%ilen3rec(ipart,nnode) end if ! + call start_timer(tmr_std_exx_allocat) allocate(b_rem(lenb_rem)) + call stop_timer(tmr_std_exx_allocat,.true.) ! + call start_timer(tmr_std_exx_comms) call prefetch(kpart,mult(S_X_SX)%ahalo,mult(S_X_SX)%comms,mult(S_X_SX)%bmat,icall, & n_cont,part_array,mult(S_X_SX)%bindex,b_rem,lenb_rem,mat_p(matK( exxspin ))%matrix, & myid,ilen2,mx_msg_per_part,mult(S_X_SX)%parts,mult(S_X_SX)%prim,mult(S_X_SX)%gcs,& (recv_part(nnode)-1)*2) + call stop_timer(tmr_std_exx_comms,.true.) ! offset = 0 nbnab_rem => part_array(offset+1:offset+n_cont) @@ -420,12 +408,15 @@ subroutine get_X_matrix( exxspin, level ) ibndimj_rem => part_array(offset+1:offset+ilen2) ! if(offset+ilen2>3*mult(S_X_SX)%parts%mx_mem_grp+ & - 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs) then + 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs) then call cq_abort('mat_mult: error pointing to part_array ',kpart) end if - ! Create ibpart_rem + + call start_timer(tmr_std_exx_comms) call end_part_comms(myid,n_cont,nbnab_rem,ibind_rem,npxyz_rem,& ibpart_rem,ncover_yz,mult(S_X_SX)%gcs%ncoverz) + call stop_timer(tmr_std_exx_comms,.true.) + ! end if else ! Get the data ipart = mult(S_X_SX)%parts%i_cc2seq(ind_part) @@ -433,7 +424,10 @@ subroutine get_X_matrix( exxspin, level ) recv_part(nnode) = recv_part(nnode)+1 ! ! + call start_timer(tmr_std_exx_dealloc) if(allocated(b_rem)) deallocate(b_rem) + call stop_timer(tmr_std_exx_dealloc,.true.) + ! if(mult(S_X_SX)%parts%i_cc2node(ind_part)==myid+1) then lenb_rem = mult(S_X_SX)%bmat(ipart)%part_nd_nabs else @@ -446,11 +440,12 @@ subroutine get_X_matrix( exxspin, level ) allocate(b_rem(lenb_rem)) call stop_timer(tmr_std_exx_allocat,.true.) ! - ! + call start_timer(tmr_std_exx_comms) call prefetch(kpart,mult(S_X_SX)%ahalo,mult(S_X_SX)%comms,mult(S_X_SX)%bmat,icall, & n_cont,part_array,mult(S_X_SX)%bindex,b_rem,lenb_rem,mat_p(matK( exxspin ))%matrix, & myid,ilen2,mx_msg_per_part,mult(S_X_SX)%parts,mult(S_X_SX)%prim,mult(S_X_SX)%gcs,& (recv_part(nnode)-1)*2) + call stop_timer(tmr_std_exx_comms,.true.) ! lenb_rem = size(b_rem) ! @@ -463,47 +458,179 @@ subroutine get_X_matrix( exxspin, level ) offset = offset+3*ilen2 ; ibndimj_rem => part_array(offset+1:offset+ilen2) ! if(offset+ilen2>3*mult(S_X_SX)%parts%mx_mem_grp+ & - 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs) then + 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs) then call cq_abort('Error pointing to part_array !',kpart) end if - ! + ! + call start_timer(tmr_std_exx_comms) call end_part_comms(myid,n_cont,nbnab_rem,ibind_rem,npxyz_rem,& ibpart_rem,ncover_yz,mult(S_X_SX)%gcs%ncoverz) + call stop_timer(tmr_std_exx_comms,.true.) ! end if ! End of the "if this isn't the first partition" loop k_off = mult(S_X_SX)%ahalo%lab_hcover(kpart) ! --- offset for pbcs icall2 = 1 ! - call m_kern_exx( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & - b_rem, & - mat_p(matX( exxspin ))%matrix, & - mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & - lenb_rem, & - mat_p(matX( exxspin ))%length) + if ( scheme == 1 ) then + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: performing CRI calculation on kpart =', kpart + + call m_kern_exx_cri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem,ibndimj_rem, & + b_rem, & + mat_p(matXatomf( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matXatomf( exxspin ))%length) + + else if ( scheme == 2 ) then + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: performing on-the-fly ERI calculation on kpart =', kpart + call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem, & + b_rem, & + mat_p(matXatomf( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matXatomf( exxspin ))%length, backup_eris) + + else if (scheme == 3 ) then + + if ( niter == 1 .and. exxspin==1) then + ! + get_exx = .false. + ! + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: preparing store ERI calculation on kpart =', kpart + ! + ! First dummy call to get the number of ERIs on each proc + ! + call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem, & + b_rem, & + mat_p(matXatomf( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. ) + + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: allocate ERIs on kpart =', kpart + + ! + ! Allocate ERI arrays + ! + call start_timer(tmr_std_exx_allocat) + allocate(eris(kpart)%store_eris( nb_eris ), STAT=stat) + call stop_timer(tmr_std_exx_allocat,.true.) + if(stat/=0) call cq_abort('Error allocating memory toeris/exx !',stat) + eris(kpart)%store_eris = 0.0d0 + ! + call start_timer(tmr_std_exx_allocat) + allocate(eris(kpart)%filter_eris( nb_eris ), STAT=stat) + call stop_timer(tmr_std_exx_allocat,.true.) + if(stat/=0) call cq_abort('Error allocating memory toeris/exx !',stat) + call reg_alloc_mem(area_exx, nb_eris, type_int,'eris',unit_memory_write) + eris(kpart)%filter_eris = .true. + + ! + ! Second dummy call for poor-man filtering of ERIs + ! + if ( exx_filter ) then + ! + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: setup filtering on kpart =', kpart + ! + call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem, & + b_rem, & + mat_p(matXatomf( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, exx_filter ) + end if + ! + !call my_barrier() + ! + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: compute and store ERIs on kpart =', kpart + ! + ! Third call to compute and store ERIs + ! + call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem, & + b_rem, & + mat_p(matXatomf( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matXatomf( exxspin ))%length, backup_eris) + + else + ! + get_exx = .true. + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: use stored ERIs to get X on kpart =', kpart + + call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem, & + b_rem, & + mat_p(matXatomf( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. ) + end if + + else if ( scheme == -1 ) then + + get_exx = .false. + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: dummy calculation on kpart =', kpart + + call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem, & + b_rem, & + mat_p(matXatomf( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. ) + + end if + end do ! End of the kpart=1,ahalo%np_in_halo loop ! + ! Symmetrise the matrix: note that this needs to be made compatiable with MSSF + mattmp = allocate_temp_matrix(Srange,S_trans) + call matrix_transpose(matX(exxspin),mattmp) + call matrix_sum(half,matXatomf(exxspin),half,mattmp) + call free_temp_matrix(mattmp) ! - ! #ifdef OMP_M - ! !$omp end do - ! !$omp end parallel - ! #end if ! call start_timer(tmr_std_exx_dealloc) if(allocated(b_rem)) deallocate(b_rem) call stop_timer(tmr_std_exx_dealloc,.true.) ! + call start_timer(tmr_std_exx_comms) if(sends>0) then do i=1,sends call MPI_Wait(nreqs(i),mpi_stat,ierr) if(ierr/=0) call cq_abort("Error waiting for send to finish",i) end do end if + call stop_timer(tmr_std_exx_comms,.true.) ! + call start_timer(tmr_std_exx_barrier) call my_barrier + call stop_timer(tmr_std_exx_barrier,.true.) ! call start_timer(tmr_std_exx_dealloc) deallocate(nreqs,STAT=stat) @@ -512,15 +639,11 @@ subroutine get_X_matrix( exxspin, level ) if(stat/=0) call cq_abort('mat_mult: error deallocating ibpart_rem') call stop_timer(tmr_std_exx_dealloc,.true.) ! - call my_barrier - ! call start_timer(tmr_std_exx_dealloc) deallocate(ibpart_rem,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating recv_part') call stop_timer(tmr_std_exx_dealloc,.true.) ! - call my_barrier - ! if(iprint_mat>3.AND.myid==0) then t1 = mtime() write(io_lun,*) 'mult time: ',t1-t0 @@ -528,33 +651,33 @@ subroutine get_X_matrix( exxspin, level ) ! call stop_timer(tmr_std_exx_kernel,.true.) ! - !exx = matrix_product_trace(matX(1),matK(1)) - !if (inode == ionode) then - ! print*, 'exx energy' - !end if - ! - if ( exx_debug ) then - !call exx_write_tail(unit1,inode) + if ( scheme > 0 ) then + call exx_mem_alloc(extent,0,0,'work_3d' ,'dealloc') end if ! - ! - call exx_mem_alloc(extent,0,0,'work_3d' ,'dealloc') - ! - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','dealloc') - ! - call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','dealloc') - ! + if ( .not. exx_alloc ) then + ! + if ( scheme > 0 ) then + ! + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','dealloc') + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','dealloc') + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','dealloc') + call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','dealloc') + ! + if ( scheme == 1 ) then + call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') + call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') + ! + end if + ! + end if + ! + end if ! if (exx_psolver == 'fftw') then call exx_mem_alloc(extent,0,0,'fftw_3d', 'dealloc') call exx_mem_alloc(extent,0,0,'reckernel_3d','dealloc') - select case(p_scheme) + select case(exx_pscheme) case('default') case('gauss') case('pulay') @@ -562,17 +685,14 @@ subroutine get_X_matrix( exxspin, level ) call exx_mem_alloc(extent,0,0,'ewald_3d','dealloc') case default end select - else if (exx_psolver == 'isf') then call exx_mem_alloc(extent,0,0,'isf_rho','dealloc') deallocate(kernel) end if ! - if (inode == ionode) then - !call write_mem_use(unit_memory_write,area_exx) - end if + if ( iprint_exx > 3 ) call write_mem_use(unit_memory_write,area_exx) ! - call my_barrier() + call stop_timer(tmr_std_exx,.true.) ! ! Timers and elapse time exx_total_time = & @@ -580,54 +700,224 @@ subroutine get_X_matrix( exxspin, level ) tmr_std_exx_poisson%t_tot + & tmr_std_exx_matmult%t_tot + & tmr_std_exx_accumul%t_tot + & + tmr_std_exx_nsup%t_tot + & tmr_std_exx_allocat%t_tot + & tmr_std_exx_dealloc%t_tot + & tmr_std_exx_setup%t_tot + & tmr_std_exx_write%t_tot + & - tmr_std_exx_fetch%t_tot - !tmr_std_exx_fetch_K%t_tot - - call stop_timer(tmr_std_exx,.true.) + tmr_std_exx_barrier%t_tot + & + tmr_std_exx_fetch%t_tot + & + tmr_std_exx_comms%t_tot if ( iprint_exx > 3 ) then + call print_timer(tmr_std_exx_setup, "exx_setup time:", unit_timers_write) - call print_timer(tmr_std_exx_write, "exx_write time:", unit_timers_write) - call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) + call print_timer(tmr_std_exx_write, "exx_write time:", unit_timers_write) call print_timer(tmr_std_exx_fetch, "exx_fetch time:", unit_timers_write) - !call print_timer(tmr_std_exx_fetch_K,"exx_fetch_K time:", unit_timers_write) - call print_timer(tmr_std_exx_evalpao,"exx_evalpao time:", unit_timers_write) call print_timer(tmr_std_exx_poisson,"exx_poisson time:", unit_timers_write) call print_timer(tmr_std_exx_matmult,"exx_matmult time:", unit_timers_write) - call print_timer(tmr_std_exx_accumul,"exx_accumul time:", unit_timers_write) + call print_timer(tmr_std_exx_accumul,"exx_accumul time:", unit_timers_write) + call print_timer(tmr_std_exx_nsup, "exx_nsup time:", unit_timers_write) call print_timer(tmr_std_exx_allocat,"exx_allocat time:", unit_timers_write) call print_timer(tmr_std_exx_dealloc,"exx_dealloc time:", unit_timers_write) + call print_timer(tmr_std_exx_barrier,"exx_barrier time:", unit_timers_write) + call print_timer(tmr_std_exx_comms, "exx_comms time:", unit_timers_write) + call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) call print_timer(tmr_std_exx, "exx_total time:", unit_timers_write) - write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & - &f12.5," s")') inode, 'get_X_matrix', tmr_std_exx%t_tot - + &f12.5," s")') inode, 'get_X_matrix', tmr_std_exx%t_tot write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & - &f12.5," s")') inode, 'timer calls', tmr_std_exx%t_tot-exx_total_time - - !call io_close(unit_matrix_write) - !call io_close(unit_output_write) - !call io_close(unit_screen_write) - call io_close(unit_memory_write) - call io_close(unit_timers_write) + &f12.5," s")') inode, 'timer calls', tmr_std_exx%t_tot-exx_total_time + write(unit_timers_write,*) + ! + if (fdf_boolean('IO.WriteOutToFile',.true.)) then + call io_close(unit_memory_write) + call io_close(unit_timers_write) + end if ! ! end if -!****lat<$ + if ( exx_debug ) then + call io_close(unit_eri_debug) + call io_close(unit_exx_debug) + call io_close(unit_eri_filter_debug) + end if + + !****lat<$ call stop_backtrace(t=backtrace_timer,who='get_X_matrix',echo=.true.) -!****lat>$ + !****lat>$ return end subroutine get_X_matrix - !!*** + ! + !!****f* exx_kernel_default/cri_eri_inner_calculation * + !! + !! NAME + !! cri_eri_inner_calculation + !! + !! PURPOSE + !! Deduplicate the inner calculations of m_kern_exx_cri and m_kern_exx_eri. + !! + !! INPUTS + !! To ensure thread safety, variables which are altered must be passed in + !! as parameters rather than imported. + !! + !! AUTHOR + !! Connor Aird + !! + !! CREATION DATE + !! 2024/05/21 + !! + !! MODIFICATION HISTORY + !! + !! SOURCE + !! + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf_jb, nsf_kg, dv, & + multiplier, ncaddr, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & + c, backup_eris, store_eris_ptr) + + use exx_poisson, only: exx_v_on_grid, exx_ewald_charge + + use exx_types, only: phi_j, phi_k, ewald_rho, p_gauss, w_gauss, reckernel_3d, ewald_pot, & + pulay_radius, p_ngauss, r_int, p_omega, exx_psolver, exx_pscheme, extent, store_eris + + use GenBlas, only: dot + + use numbers, only: zero + + implicit none + + real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) + integer, intent(in) :: nsf1, nsf_jb, nsf_kg ! The indices of the loops from which this function is called + integer, intent(in) :: ncaddr, ia_nsup + real(double), intent(in) :: nsf1_array(:,:,:,:), dv, multiplier + real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) + real(double), intent(inout) :: c(:) + ! Backup eris parameters. Optional as they are only needed by eri function + logical, intent(in) :: backup_eris + real(double), pointer, intent(inout), OPTIONAL :: store_eris_ptr(:,:) + integer :: nsf3 + real(double) :: exx_mat_elem + + work_out_3d = zero + ! + work_in_3d = nsf1_array(:,:,:,nsf1) * phi_j(:,:,:,nsf_jb) + ! + if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then + call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) + work_in_3d = work_in_3d - ewald_rho*ewald_charge + end if + ! + call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & + exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& + w_gauss,reckernel_3d) + + if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then + work_out_3d = work_out_3d + ewald_pot*ewald_charge + end if + ! + Ome_kj = work_out_3d * phi_k(:,:,:,nsf_kg) + ! + do nsf3 = 1, ia_nsup + ! + ! Can we instead always store directly into store_eris_ptr(nsf2, nsf3)? + exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv * multiplier + ! + if ( backup_eris ) then + ! + ! eris(kpart)%store_eris( count ) = exx_mat_elem + store_eris_ptr(nsf3, nsf_jb) = exx_mat_elem + ! + else + ! + c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem + ! + end if + ! + end do ! nsf3 = 1, ia%nsup + end subroutine cri_eri_inner_calculation + ! + !!****f* exx_kernel_default/eri_gto_inner_calculation * + !! + !! NAME + !! eri_gto_inner_calculation + !! + !! PURPOSE + !! simplify m_kern_exx_eri to allow a simple subroutine call inside the threaded region. + !! + !! INPUTS + !! To ensure thread safety, variables which are altered must be passed in + !! as parameters rather than imported. + !! + !! AUTHOR + !! Connor Aird + !! + !! CREATION DATE + !! 2024/05/24 + !! + !! MODIFICATION HISTORY + !! + !! SOURCE + !! + subroutine eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, & + ncaddr, c, i_nt, j_nt, k_nt, l_nt, backup_eris, store_eris_ptr, & + filter_eris_ptr, should_compute_eri_hoh) + + use exx_poisson, only: exx_v_on_grid, exx_ewald_charge + + use exx_types, only: prim_atomic_data, neigh_atomic_data, p_ngauss, store_eris - !!****f* exx_kernel_default/m_kern_exx * + use GenBlas, only: dot + + use numbers, only: zero + + use exx_erigto, only: compute_eri_hoh + + implicit none + + type(neigh_atomic_data), intent(in) :: ld, kg, jb + type(prim_atomic_data), intent(in) :: ia + integer, intent(in) :: nsf_ld, nsf_jb, nsf_kg + integer, intent(in) :: ncaddr + real(double), intent(inout) :: c(:) + character(len=8), intent(inout) :: i_nt, j_nt, k_nt, l_nt + logical, intent(in) :: backup_eris, should_compute_eri_hoh + real(double), pointer, intent(inout) :: store_eris_ptr(:,:) + logical, pointer, intent(inout) :: filter_eris_ptr(:,:) + integer :: nsf_ia + real(double) :: exx_mat_elem + ! + do nsf_ia = 1, ia%nsup + ! + exx_mat_elem = zero + ! + if ( should_compute_eri_hoh .and. filter_eris_ptr( nsf_ia, nsf_jb ) ) then + ! + !print*, 'toto' + call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & + ia%spec, jb%spec, kg%spec, ld%spec, & + ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& + i_nt, j_nt, k_nt, l_nt,& + exx_mat_elem ) + ! + end if + ! + if ( backup_eris ) then + ! + store_eris_ptr(nsf_ia, nsf_jb) = exx_mat_elem + ! + else + ! + c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem + ! + end if + ! + end do ! nsf_ia = 1, ia%nsup + end subroutine eri_gto_inner_calculation + ! + !!****f* exx_kernel_default/m_kern_exx_cri * !! !! NAME !! m_kern_exx @@ -643,115 +933,90 @@ end subroutine get_X_matrix !! 2014/05/29 !! !! MODIFICATION HISTORY + !! 2024/02/28 Connor + !! Combined three instances of nsup loops into one and added omp threading + !! 2024/05/24 Connor + !! Extract inner calculation into cri_eri_inner_calculation to de-duplicate code !! !! SOURCE !! - subroutine m_kern_exx(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, b, c, ahalo, chalo, & - at, mx_absb, mx_part, & - mx_iprim, lenb, lenc,debug) + subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, b, c, ahalo, chalo, at, mx_absb, mx_part, & + lenb, lenc ) use numbers, only: zero, one use matrix_module, only: matrix_halo, matrix_trans - use global_module, only: area_exx, id_glob, species_glob + use global_module, only: area_exx + use GenBlas, only: dot ! use basic_types, only: primary_set use primary_module, only: bundle - use matrix_data, only: mat, Hrange, SXrange, Xrange, Srange, halo - use mult_module, only: matK, return_matrix_value, mult, S_X_SX, mat_p, matX + use matrix_data, only: Hrange, SXrange, Xrange, Srange + use mult_module, only: return_matrix_value, S_X_SX use cover_module, only: BCS_parts - use group_module, only: parts ! - use species_module, only: nsf_species, nlpf_species + use species_module, only: nsf_species ! use exx_evalpao, only: exx_phi_on_grid ! - use exx_types, only: prim_atomic_data, neigh_atomic_data, & - tmr_std_exx_evalpao, & - tmr_std_exx_setup, tmr_std_exx_fetch_K, & - tmr_std_exx_fetch, tmr_std_exx_accumul, & - tmr_std_exx_matmult, tmr_std_exx_poisson, & - tmr_std_exx_allocat, tmr_std_exx_dealloc, & - tmr_std_exx_fetch, & - !unit_matrix_write, unit_output_write, & - !unit_timers_write, unit_screen_write, & - !unit_memory_write, & - grid_spacing, r_int, extent, & - ewald_alpha, ewald_charge, ewald_rho, ewald_pot, & - pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & - exx_psolver,p_scheme, isf_order, ngrid, kernel, & - exx_alloc, exx_mem, exx_phil, exx_screen_pao, & - exx_total_time + use exx_types, only: prim_atomic_data, neigh_atomic_data,tmr_std_exx_accumul, & + grid_spacing, r_int, extent, ewald_charge,p_ngauss,unit_exx_debug, & + tmr_std_exx_nsup,phi_i_1d_buffer, phi_j, phi_k, phi_l,Phy_k, & + Ome_kj_1d_buffer,work_in_3d,work_out_3d,exx_alloc ! - use exx_types, only: phi_i, phi_j, phi_k, phi_l, & - Phy_k, rho_kj, Ome_kj, vhf_kj, & - work_in_3d, work_out_3d, & - exx_Kkl, exx_Kij - - use exx_module,only: exx_v_on_grid, get_halodat, get_iprimdat + use exx_memory, only: exx_mem_alloc + use exx_poisson, only: exx_v_on_grid, exx_ewald_charge ! + use exx_module, only: get_halodat, get_iprimdat ! implicit none ! ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart, k_off - real(double) :: b(lenb) - real(double) :: c(lenc) - integer, optional :: debug + type(matrix_halo), intent(in) :: ahalo, chalo + type(matrix_trans), intent(in) :: at + integer, intent(in) :: mx_absb, mx_part, lenb, lenc + integer, intent(in) :: kpart, k_off + real(double), intent(in) :: b(lenb) + real(double), intent(inout) :: c(lenc) ! ! Remote indices - integer(integ) :: ib_nd_acc(mx_part) - integer(integ) :: ibaddr(mx_part) - integer(integ) :: nbnab(mx_part) - integer(integ) :: ibpart(mx_part*mx_absb) - integer(integ) :: ibseq(mx_part*mx_absb) - integer(integ) :: bndim2(mx_part*mx_absb) + integer(integ), intent(in) :: ib_nd_acc(mx_part) + integer(integ), intent(in) :: ibaddr(mx_part) + integer(integ), intent(in) :: nbnab(mx_part) + integer(integ), intent(in) :: ibpart(mx_part*mx_absb) + integer(integ), intent(in) :: ibseq(mx_part*mx_absb) + integer(integ), intent(in) :: bndim2(mx_part*mx_absb) ! ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - integer :: lbnab2ch(mx_absb) ! Automatic array - integer :: l, lseq, lpart, l_in_halo - integer :: np, ni, iprim - ! - integer :: unit_exx_debug1 + integer :: i, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: nb_nd_kbeg + integer :: nd1, nd3 + integer :: nbaddr, ncaddr + integer :: l, lseq, lpart + integer :: np, ni ! - real(double), dimension(3) :: xyz_ghost = zero real(double), dimension(3) :: xyz_zero = zero - real(double), dimension(3) :: xyz_delta = zero - real(double), dimension(3) :: xyz_ij = zero - real(double), dimension(3) :: xyz_kl = zero - real(double) :: r_ghost = zero + real(double) :: dr,dv,K_val ! - real(double) :: dr,dv,K_val - real(double) :: exx_mat_elem - real(double) :: screen_ij, range_ij - real(double) :: screen_kl, range_kl + ! + ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later + real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:) ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs, nsf1, nsf2, nsf3 - integer :: r, s, t, tmp + integer :: maxsuppfuncs, nsf_kg, nsf_ld, nsf_jb, count ! ! dr = grid_spacing dv = dr**3 - ewald_alpha = 0.5 maxsuppfuncs = maxval(nsf_species) - !range_ij = 0.5d0 - !range_kl = 0.5d0 - !unit_exx_debug1 = 333 ! + count = 1 ! !!$ !!$ ****[ k loop ]**** @@ -764,27 +1029,22 @@ subroutine m_kern_exx(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nb_nd_kbeg = ib_nd_acc (k_in_part) nd3 = ahalo%ndimj(k_in_halo) call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & - ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug1) - ! - !print*, 'k',k, 'global_num',kg%global_num,'spe',kg%spec + ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! + if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & - xyz_zero,maxsuppfuncs,phi_k,r_int,xyz_zero) + xyz_zero,kg%nsup,phi_k,r_int,xyz_zero) ! jbnab2ch = 0 - !print*, 'nbnab: ',nbnab(k_in_part),k_in_part do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg+j-1) + k_off jseq = ibseq (nbkbeg+j-1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - !print*, 'jbnab2ch',j, jbnab2ch(j) end do ! nbbeg = nb_nd_kbeg ! - !print*, 'size jbnab2ch', size(jbnab2ch) - !print*, 'jbnab2ch', jbnab2ch - !print* + if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'Phy_k','alloc') ! Phy_k = zero ! @@ -792,52 +1052,40 @@ subroutine m_kern_exx(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ l do loop ]**** !!$ do l = 1, nbnab(k_in_part) - !l_in_halo = lbnab2ch(l) lpart = ibpart(nbkbeg+l-1) + k_off lseq = ibseq (nbkbeg+l-1) call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & - 'l',.true.,unit_exx_debug1) - ! - !write(*,*) 'l',l, 'global_num',ld%global_num,'spe',ld%spec + 'l',.true.,unit_exx_debug) ! !!$ !!$ ****[ screening ]**** !!$ - !xyz_kl = kg%xyz - ld%xyz - !screen_kl = sqrt(dot_product(xyz_kl,xyz_kl)) - !if ( screen_kl < range_kl ) then + ! + if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','alloc') ! call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & - ld%xyz,maxsuppfuncs,phi_l,r_int,xyz_zero) + ld%xyz,ld%nsup,phi_l,r_int,xyz_zero) ! - do nsf2 = 1, ld%nsup + do nsf_ld = 1, ld%nsup ! - nbaddr = nbbeg + kg%nsup * (nsf2 - 1) + nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) ! - do nsf1 = 1, kg%nsup - ! - !call start_timer(tmr_std_exx_fetch_K) - if (exx_Kkl) then - K_val = b(nbaddr+nsf1-1) - else - K_val = real(1,double) - end if + do nsf_kg = 1, kg%nsup ! - !write(*,'(7I4,F12.8)') kpart,i,j,k,l,nsf2,nsf1,K_val + K_val = b(nbaddr+nsf_kg-1) ! - !call stop_timer(tmr_std_exx_fetch_K,.true.) - call start_timer(tmr_std_exx_accumul) - Phy_k(:,:,:,nsf1) = Phy_k(:,:,:,nsf1) + K_val*phi_l(:,:,:,nsf2) + Phy_k(:,:,:,nsf_kg) = Phy_k(:,:,:,nsf_kg) + K_val*phi_l(:,:,:,nsf_ld) call stop_timer(tmr_std_exx_accumul,.true.) - + end do end do ! - nbbeg = nbbeg + ld%nsup*kg%nsup !nd3 * nd2 + nbbeg = nbbeg + ld%nsup*kg%nsup ! - !end if !( screen kl ) + if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','dealloc') + end do ! End of l = 1, nbnab(k_in_part) !!$ !!$ ****[ i loop ]**** @@ -848,28 +1096,23 @@ subroutine m_kern_exx(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) icad = (i_in_prim - 1) * chalo%ni_in_halo !*** - !nbbeg = nb_nd_kbeg ! - !print*, 'i_in_prim', i_in_prim, 'nd1', nd1, 'ni', ni, 'np', np + call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) + if (ia%nsup/=ahalo%ndimi(i_in_prim)) call cq_abort('Error1: ',ia%nsup,ahalo%ndimi(i_in_prim)) ! - call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug1) - ! - !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec + if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') + phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & - ia%xyz,maxsuppfuncs,phi_i,r_int,xyz_zero) + ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) ! - !print*, size(chalo%i_h2d), shape(chalo%i_h2d) - ! !!$ !!$ ****[ j loop ]**** -!!$ - do j = 1, nbnab(k_in_part)!mat(np,Xrange)%n_nab(ni) +!!$ + do j = 1, nbnab(k_in_part) nbbeg = nb_nd_kbeg j_in_halo = jbnab2ch(j) !*** ! - !print*, j, icad, j_in_halo - ! if ( j_in_halo /= 0 ) then ! ncbeg = chalo%i_h2d(icad + j_in_halo) !*** @@ -877,148 +1120,798 @@ subroutine m_kern_exx(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( ncbeg /= 0 ) then jpart = ibpart(nbkbeg+j-1) + k_off jseq = ibseq (nbkbeg+j-1) - call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & - BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & - 'j',.true.,unit_exx_debug1) + call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & + BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & + 'j',.true.,unit_exx_debug) + !#### + if ( sqrt(sum(((ia%xyz_ip-jb%xyz_cv)**2))) < exx_cutoff ) then + !#### + + if (jb%nsup/=bndim2(nbkbeg+j-1)) call cq_abort('Error2: ',jb%nsup,bndim2(nbkbeg+j-1)) ! -!!$ -!!$ ****[ screening ]**** -!!$ - !xyz_ij = ia%xyz - jb%xyz - !screen_ij = sqrt(dot_product(xyz_ij,xyz_ij)) - !print*, screen_ij - !if ( screen_ij < range_ij ) then - !write(*,*) 'j',j, 'global_num',jb%global_num,'spe',jb%spec + if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & - jb%xyz,maxsuppfuncs,phi_j,r_int,xyz_zero) - ! - !Ome_kj = zero - ! - call start_timer(tmr_std_exx_accumul) - rho_kj = zero - do nsf1 = 1, kg%nsup - do nsf2 = 1, jb%nsup - rho_kj(:,:,:,nsf1,nsf2) = & - Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) - !do r = 1, 2*extent+1 - ! do s = 1, 2*extent+1 - ! do t = 1, 2*extent+1 - ! if(isnan(rho_kj(r,s,t,nsf1,nsf2))) write(*,*) 'rho: ',r,s,t,nsf1,nsf2 - - ! if(isnan(Phy_k(r,s,t,nsf1))) write(*,*) 'Phy: ',r,s,t,nsf1,nsf2 - ! if(isnan(phi_j(r,s,t,nsf2))) write(*,*) 'phi: ',r,s,t,nsf1,nsf2 - ! end do - ! end do - !end do - end do - end do - call stop_timer(tmr_std_exx_accumul,.true.) + jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! - do nsf1 = 1, kg%nsup - do nsf2 = 1, jb%nsup - - call start_timer(tmr_std_exx_poisson) - work_in_3d = zero - work_out_3d = zero - work_in_3d = rho_kj(:,:,:,nsf1,nsf2) - - call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & - exx_psolver,p_scheme,pulay_radius,p_omega,p_ngauss,p_gauss,& - w_gauss) - - vhf_kj(:,:,:,nsf1,nsf2) = work_out_3d - - !do r = 1, 2*extent+1 - ! do s = 1, 2*extent+1 - ! do t = 1, 2*extent+1 - ! if(isnan(vhf_kj(r,s,t,nsf1,nsf2))) write(*,*) 'vhf: ',r,s,t,nsf1,nsf2 - ! end do - ! end do - !end do - - call stop_timer(tmr_std_exx_poisson,.true.) - end do - end do + ! We allocate a 1D buffer here, instead of 3D, to allow contiguous access when passing to BLAS dot later ! - Ome_kj = zero + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! - call start_timer(tmr_std_exx_accumul) - do nsf1 = 1, kg%nsup - do nsf2 = 1, jb%nsup - Ome_kj(:,:,:,nsf1,nsf2) = & - vhf_kj(:,:,:,nsf1,nsf2) * phi_k(:,:,:,nsf1) - end do - end do - call stop_timer(tmr_std_exx_accumul,.true.) + call start_timer(tmr_std_exx_nsup) ! - if(ia%nsup/=ahalo%ndimi(i_in_prim)) write(24,*) 'Error1: ',ia%nsup,ahalo%ndimi(i_in_prim) - if(jb%nsup/=bndim2(nbkbeg+j-1)) write(24,*) 'Error2: ',jb%nsup,bndim2(nbkbeg+j-1) + ! Begin the parallel region here as earlier allocations make it difficult to do before now. + ! However, this should be possible in future work. ! - call start_timer(tmr_std_exx_matmult) - do nsf2 = 1, jb%nsup - ! - ncaddr = ncbeg + ia%nsup * (nsf2 - 1) - ! - do nsf1 = 1, ia%nsup + !$omp parallel default(none) reduction(+: c) & + !$omp shared(kg,jb,Phy_k,ncbeg,ia,phi_i,extent,dv) & + !$omp private(nsf_kg,nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer, & + !$omp Ome_kj,ncaddr) + Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer + !$omp do schedule(dynamic) collapse(2) + do nsf_kg = 1, kg%nsup + do nsf_jb = 1, jb%nsup ! - do nsf3 = 1, kg%nsup - ! - exx_mat_elem = zero - ! - do r = 1, 2*extent+1 - do s = 1, 2*extent+1 - do t = 1, 2*extent+1 - - exx_mat_elem = exx_mat_elem & - + phi_i(r,s,t,nsf1) & - * Ome_kj(r,s,t,nsf3,nsf2) * dv - - end do - end do - end do - ! - c(ncaddr + nsf1 - 1) = c(ncaddr + nsf1 - 1) + exx_mat_elem - ! - end do ! nsf3 + ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) ! + call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_jb, nsf_kg, dv, & + 1.0d0, ncaddr, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + .false.) ! - end do ! nsf1 - ! - ! - end do ! nsf2 - call stop_timer(tmr_std_exx_matmult,.true.) + end do ! nsf_ld = 1, jb%nsup + end do ! nsf_kg = 1, kg%nsup + !$omp end do + !$omp end parallel ! -!!$ -!!$ -! end if !( screen ij ) -!!$ -!!$ + call stop_timer(tmr_std_exx_nsup,.true.) + ! + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') + ! + !#### + end if + !#### end if ! ( ncbeg /=0 ) end if ! ( j_in_halo /=0 ) - ! - !nbbeg = nbbeg + ia%nsup * jb%nsup ! nd3 * nd2 - ! !!$ !!$ ****[ j end loop ]**** !!$ - end do ! End of j = 1, mat(np,SXrange)%n_nab(ni) + end do ! End of j = 1, nbnab(k_in_part) ! !!$ !!$ ****[ i end loop ]**** !!$ ! + if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','dealloc') + ! end do ! End of i = 1, at%n_hnab(k_in_halo) ! !!$ !!$ ****[ k end loop ]**** !!$ ! + if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'Phy_k','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') + ! end do ! End of k = 1, ahalo%nh_part(kpart) ! ! return - end subroutine m_kern_exx + end subroutine m_kern_exx_cri ! - !!*** -end module exx_kernel_default + + !!****f* exx_kernel_default/m_kern_exx_eri * + !! + !! NAME + !! m_kern_exx_eri + !! + !! PURPOSE + !! Compute EXX matrix using GTO-ERI engine. For now + !! default is the Taketa, Huzinaga, and O-ohata (HOH) + !! approach as given in exx_erigto module + !! + !! INPUTS + !! + !! AUTHOR + !! L.A.Truflandier/D.R.Bowler + !! + !! CREATION DATE + !! 2020/10/27 + !! + !! MODIFICATION HISTORY + !! 2024/05/24 Connor + !! - Extract inner calculation into cri_eri_inner_calculation + !! - Combine with m_kern_exx_eri_gto + !! - Add omp threading + !! + !! SOURCE + !! + subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, b, c, ahalo, chalo, at, mx_absb, mx_part, & + lenb, lenc, backup_eris ) + + use numbers, only: zero + use matrix_module, only: matrix_halo, matrix_trans + ! + use primary_module, only: bundle + use cover_module, only: BCS_parts + ! + use exx_evalpao, only: exx_phi_on_grid + ! + use exx_evalgto, only: exx_gto_on_grid_prim + ! + use exx_types, only: prim_atomic_data,neigh_atomic_data,grid_spacing,r_int, & + extent,ewald_charge,p_ngauss,unit_exx_debug,tmr_std_exx_nsup,eris, & + phi_i_1d_buffer,phi_j,phi_k,phi_l,exx_alloc, & + Ome_kj_1d_buffer,work_in_3d,work_out_3d, exx_gto + ! + use exx_memory, only: exx_mem_alloc + ! + use exx_module, only: get_halodat, get_iprimdat + ! + use exx_poisson,only: exx_v_on_grid, exx_ewald_charge + ! + ! m_kern_exx_eri_gto imports + use exx_erigto, only: compute_eri_hoh + ! + implicit none + ! + ! Passed variables + type(matrix_halo), intent(in) :: ahalo, chalo + type(matrix_trans), intent(in) :: at + integer, intent(in) :: mx_absb, mx_part, lenb, lenc + integer, intent(in) :: kpart, k_off + real(double), intent(in) :: b(lenb) + real(double), intent(inout) :: c(lenc) + logical, intent(in) :: backup_eris + ! + ! Remote indices + integer(integ), intent(in) :: ib_nd_acc(mx_part) + integer(integ), intent(in) :: ibaddr(mx_part) + integer(integ), intent(in) :: nbnab(mx_part) + integer(integ), intent(in) :: ibpart(mx_part*mx_absb) + integer(integ), intent(in) :: ibseq(mx_part*mx_absb) + ! + ! Local variables + integer :: jbnab2ch(mx_absb) ! Automatic array + integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq + integer :: i, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: nb_nd_kbeg + integer :: nbaddr, ncaddr + integer :: l, lseq, lpart + integer :: np, ni + ! + real(double), dimension(3) :: xyz_zero = zero + ! + real(double) :: dv,K_val + ! + ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later + real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:), store_eris_ptr(:,:) + logical, pointer :: filter_eris_ptr(:,:) + ! + type(prim_atomic_data) :: ia !i_alpha + type(neigh_atomic_data) :: jb !j_beta + type(neigh_atomic_data) :: kg !k_gamma + type(neigh_atomic_data) :: ld !l_delta + ! + integer :: nsf_kg, nsf_ld, nsf_jb, count + ! + logical :: should_allocate, should_compute_eri_hoh + ! + ! m_kern_exx_eri_gto variables + character(len=8) :: i_nt, j_nt, k_nt, l_nt + ! + dv = grid_spacing**3 + count = 0 + should_allocate = exx_alloc .and. (.not. exx_gto) + ! +!!$ +!!$ ****[ k loop ]**** +!!$ + k_loop: do k = 1, ahalo%nh_part(kpart) + ! + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr (k_in_part) + nb_nd_kbeg = ib_nd_acc (k_in_part) + call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & + ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) + ! + if ( should_allocate ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') + ! + if (.not. exx_gto) call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & + xyz_zero,kg%nsup,phi_k,r_int,xyz_zero) + ! + jbnab2ch = 0 + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq (nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + ! + nbbeg = nb_nd_kbeg + ! +!!$ +!!$ ****[ l do loop ]**** +!!$ + l_loop: do l = 1, nbnab(k_in_part) + lpart = ibpart(nbkbeg+l-1) + k_off + lseq = ibseq (nbkbeg+l-1) + call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & + BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & + 'l',.true.,unit_exx_debug) + ! + if ( should_allocate ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','alloc') + ! + if (.not. exx_gto) call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & + ld%xyz,ld%nsup,phi_l,r_int,xyz_zero) + ! + ld_loop: do nsf_ld = 1, ld%nsup + ! + nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) + ! + kg_loop: do nsf_kg = 1, kg%nsup + ! + if ( backup_eris .and. (.not. exx_gto) ) then + K_val = real(1,double) + else + K_val = b(nbaddr+nsf_kg-1) + end if +!!$ +!!$ ****[ i loop ]**** +!!$ + i_loop: do i = 1, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + ni = bundle%iprim_seq (i_in_prim) + np = bundle%iprim_part(i_in_prim) + icad = (i_in_prim - 1) * chalo%ni_in_halo + ! + call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) + ! + if ( should_allocate ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') + if(.not.exx_gto) then + phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer + ! + call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & + ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) + end if + ! +!!$ +!!$ ****[ j loop ]**** +!!$ + j_loop: do j = 1, nbnab(k_in_part) + j_in_halo = jbnab2ch(j) + ! + if ( j_in_halo /= 0 ) then + ! + ncbeg = chalo%i_h2d(icad + j_in_halo) + ! + if ( ncbeg /= 0 ) then + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq (nbkbeg+j-1) + ! + call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & + BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & + 'j',.true.,unit_exx_debug) + ! + if ( should_allocate ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') + ! + if (.not. exx_gto) call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & + jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) + ! + if ( should_allocate ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') + ! + call start_timer(tmr_std_exx_nsup) + ! + ! Point at the next block of eris to store and update counter + store_eris_ptr(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count+1:count + (jb%nsup * ia%nsup)) + filter_eris_ptr(1:ia%nsup, 1:jb%nsup) => eris(kpart)%filter_eris(count+1:count + (jb%nsup * ia%nsup)) + count = count + (jb%nsup * ia%nsup) + ! + !should_compute_eri_hoh = sqrt(sum((ia%xyz_ip-kg%xyz_cv)**2)) < ( ia%radi + kg%radi) & + ! .and. sqrt(sum((jb%xyz_cv-ld%xyz_cv)**2)) < ( jb%radi + ld%radi) + should_compute_eri_hoh = sqrt(sum((ia%xyz_ip-kg%xyz_cv)**2)) < ( exx_cutoff ) & + .and. sqrt(sum((jb%xyz_cv-ld%xyz_cv)**2)) < ( exx_cutoff ) + + !print*, should_compute_eri_hoh + ! + !$omp parallel default(none) reduction(+: c) & + !$omp shared(ld,kg,jb,ia,nsf_kg,nsf_ld,ncbeg,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val, & + !$omp backup_eris,phi_i_1d_buffer,kpart,store_eris_ptr,filter_eris_ptr,exx_gto, & + !$omp should_compute_eri_hoh) & + !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr, & + !$omp i_nt,j_nt,k_nt,l_nt) + ! + if(.not.exx_gto) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer + !$omp do schedule(dynamic) + jb_loop: do nsf_jb = 1, jb%nsup + ! + ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) + ! + if (exx_gto) then + ! + call eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, ncaddr, c, i_nt, j_nt, & + k_nt, l_nt, backup_eris, store_eris_ptr, filter_eris_ptr, should_compute_eri_hoh) + ! + else + ! + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, nsf_kg, dv, K_val, & + ncaddr, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + backup_eris, store_eris_ptr) + ! + end if + end do jb_loop + !$omp end do + !$omp end parallel + ! + call stop_timer(tmr_std_exx_nsup,.true.) + ! + if ( should_allocate ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') + if ( should_allocate ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') + ! + end if + ! + end if + ! +!!$ +!!$ ****[ j end loop ]**** +!!$ + ! + end do j_loop + ! + if ( should_allocate ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','dealloc') + ! +!!$ +!!$ ****[ i end loop ]**** +!!$ + ! + end do i_loop + ! + end do kg_loop + ! + end do ld_loop + ! + if ( should_allocate ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','dealloc') + ! +!!$ +!!$ ****[ l end loop ]**** +!!$ + ! + end do l_loop + ! + nbbeg = nbbeg + ld%nsup*kg%nsup + ! + if ( should_allocate ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') + ! +!!$ +!!$ ****[ k end loop ]**** +!!$ + ! + end do k_loop + ! + return + end subroutine m_kern_exx_eri + ! + !!****f* exx_kernel_default/m_kern_exx_dummy * + !! + !! NAME + !! m_kern_exx_dummy + !! + !! PURPOSE + !! (1) count the the number of ERIs on each proc + !! to allocate arrays when storage is required + !! (2) if filter_eris = .true. prepare EXX calculation + !! such as filtering and screening using coarse grid Poisson + !! solver for ERI evaluation. Filtering is used only if + !! GTO fitting and GTO-ERI engine are used. + !! (3) if compute_exx =.true. compute EXX matrix using + !! stored ERIs + !! + !! INPUTS + !! + !! AUTHOR + !! L.A.Truflandier + !! + !! CREATION DATE + !! 2020/10/27 + !! + !! MODIFICATION HISTORY + !! + !! SOURCE + !! + subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, b, c, ahalo, chalo, & + at, mx_absb, mx_part, lenb, lenc, & + count_eris, compute_exx, filter_eris) + + use global_module, only: iprint_exx + use numbers, only: zero, one + use matrix_module, only: matrix_halo, matrix_trans + use global_module, only: area_exx + ! + use fft_interface_module, only: fft3_init_wrapper + + use basic_types, only: primary_set + use primary_module, only: bundle + use matrix_data, only: Hrange, SXrange, Xrange, Srange + use mult_module, only: return_matrix_value, S_X_SX + use cover_module, only: BCS_parts + ! + use species_module, only: nsf_species + ! + use angular_coeff_routines, only: calc_mat_elem_gen + ! + use exx_evalpao, only: exx_phi_on_grid + use exx_types, only: reckernel_3d_filter + use exx_types, only: prim_atomic_data,neigh_atomic_data, & + grid_spacing,r_int,unit_exx_debug,pulay_radius,eris, & + p_omega,p_ngauss,p_gauss,w_gauss,exx_psolver, & + exx_pscheme,exx_filter_thr,exx_filter_extent, & + unit_eri_filter_debug + + use exx_module, only: get_halodat, get_iprimdat + ! + use exx_poisson,only: exx_v_on_grid, exx_scal_rho_3d + ! + implicit none + ! + ! Passed variables + type(matrix_halo), intent(in) :: ahalo, chalo + type(matrix_trans), intent(in) :: at + integer, intent(in) :: mx_absb, mx_part, lenb, lenc + integer, intent(in) :: kpart, k_off + real(double), intent(in) :: b(lenb) + real(double), intent(inout) :: c(lenc) + integer, intent(inout) :: count_eris + logical, intent(in) :: compute_exx + logical, intent(in) :: filter_eris + ! + ! Remote indices + integer(integ), intent(in) :: ib_nd_acc(mx_part) + integer(integ), intent(in) :: ibaddr(mx_part) + integer(integ), intent(in) :: nbnab(mx_part) + integer(integ), intent(in) :: ibpart(mx_part*mx_absb) + integer(integ), intent(in) :: ibseq(mx_part*mx_absb) + ! + ! Local variables + integer :: jbnab2ch(mx_absb) ! Automatic array + integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq + integer :: i, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: nb_nd_kbeg + integer :: nd1, nd3 + integer :: nbaddr, ncaddr + integer :: l, lseq, lpart + integer :: np, ni + ! + logical :: should_compute_eri_ik, should_compute_eri_jl + ! + real(double), dimension(3) :: xyz_zero = zero + ! + real(double) :: dr, dv, K_val + real(double) :: exx_mat_elem + ! + type(prim_atomic_data) :: ia !i_alpha + type(neigh_atomic_data) :: jb !j_beta + type(neigh_atomic_data) :: kg !k_gamma + type(neigh_atomic_data) :: ld !l_delta + ! + integer :: maxsuppfuncs + integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb + integer :: r, s, t, stat + ! + real(double), dimension(:,:,:,:), allocatable :: phi_i_filter, phi_j_filter + real(double), dimension(:,:,:,:), allocatable :: phi_k_filter, phi_l_filter + real(double), dimension(:,:,:), allocatable :: work_in, work_out + ! + dr = grid_spacing + dv = dr**3 + ! + count_eris = 0 + ! + maxsuppfuncs = maxval(nsf_species) + ! + if ( filter_eris ) then + allocate( phi_i_filter(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1,maxsuppfuncs), STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_i_filter/exx !',stat) + ! + allocate( phi_j_filter(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1,maxsuppfuncs), STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_j_filter/exx !',stat) + ! + allocate( phi_k_filter(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1,maxsuppfuncs), STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_k_filter/exx !',stat) + ! + allocate( phi_l_filter(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1,maxsuppfuncs), STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_l_filter/exx !',stat) + ! + allocate( work_in(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to work_in_filter/exx !',stat) + ! + allocate(work_out(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to work_out_filter/exx !',stat) + ! + call fft3_init_wrapper( 2*exx_filter_extent+1 ) + ! + allocate(reckernel_3d_filter(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to reckernel_3d_filter/exx !',stat) + + call exx_scal_rho_3d(inode,exx_filter_extent,r_int,exx_pscheme,pulay_radius, & + p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d_filter) + + end if + + +!!$ +!!$ ****[ k loop ]**** +!!$ + k_loop: do k = 1, ahalo%nh_part(kpart) + ! + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr (k_in_part) + nb_nd_kbeg = ib_nd_acc (k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & + ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) + ! + if ( filter_eris ) then + call exx_phi_on_grid(inode,kg%global_num,kg%spec,exx_filter_extent, & + xyz_zero,maxsuppfuncs,phi_k_filter,r_int,xyz_zero) + end if + + jbnab2ch = 0 + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq (nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + ! + nbbeg = nb_nd_kbeg + ! +!!$ +!!$ ****[ l do loop ]**** +!!$ + l_loop: do l = 1, nbnab(k_in_part) + lpart = ibpart(nbkbeg+l-1) + k_off + lseq = ibseq (nbkbeg+l-1) + call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & + BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & + 'l',.true.,unit_exx_debug) + ! + if ( filter_eris ) then + ! + call exx_phi_on_grid(inode,ld%global_num,ld%spec,exx_filter_extent, & + ld%xyz,maxsuppfuncs,phi_l_filter,r_int,xyz_zero) + ! + end if + ! + ld_loop: do nsf_ld = 1, ld%nsup + ! + nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) + ! + kg_loop: do nsf_kg = 1, kg%nsup + ! + K_val = b(nbaddr+nsf_kg-1) + ! +!!$ +!!$ ****[ i loop ]**** +!!$ + i_loop: do i = 1, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + nd1 = ahalo%ndimi (i_in_prim) + ni = bundle%iprim_seq (i_in_prim) + np = bundle%iprim_part(i_in_prim) + icad = (i_in_prim - 1) * chalo%ni_in_halo !*** + ! + call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) + ! + ! + !should_compute_eri_ik = sqrt(sum( (ia%xyz_ip-kg%xyz_cv)**2)) < ( ia%radi + kg%radi ) + should_compute_eri_ik = sqrt(sum( (ia%xyz_ip-kg%xyz_cv)**2)) < exx_cutoff + ! + if ( filter_eris .and. should_compute_eri_ik ) then + call exx_phi_on_grid(inode,ia%ip,ia%spec,exx_filter_extent, & + ia%xyz,maxsuppfuncs,phi_i_filter,r_int,xyz_zero) + end if + ! +!!$ +!!$ ****[ j loop ]**** +!!$ + j_loop: do j = 1, nbnab(k_in_part) + j_in_halo = jbnab2ch(j) !*** + ! + if ( j_in_halo /= 0 ) then + ! + ncbeg = chalo%i_h2d(icad + j_in_halo) !*** + ! + if ( ncbeg /= 0 ) then + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq (nbkbeg+j-1) + ! + call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & + BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & + 'j',.true.,unit_exx_debug) + ! + !should_compute_eri_jl = sqrt(sum( (jb%xyz_cv-ld%xyz_cv)**2)) < ( jb%radi + ld%radi ) + should_compute_eri_jl = sqrt(sum( (jb%xyz_cv-ld%xyz_cv)**2)) < ( exx_cutoff ) + ! + if ( filter_eris .and. should_compute_eri_jl ) then + call exx_phi_on_grid(inode,jb%global_num,jb%spec,exx_filter_extent, & + jb%xyz,maxsuppfuncs,phi_j_filter,r_int,xyz_zero) + end if + ! + jb_loop: do nsf_jb = 1, jb%nsup + ! + ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) + ! + if ( filter_eris .and. should_compute_eri_jl ) then + work_out = zero + work_in = phi_l_filter(:,:,:,nsf_ld)*phi_j_filter(:,:,:,nsf_jb) + ! + call exx_v_on_grid(inode,exx_filter_extent,work_in,work_out,r_int, & + exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss, & + w_gauss,reckernel_3d_filter) + ! + end if + ! + ia_loop: do nsf_ia = 1, ia%nsup + ! + if ( compute_exx ) then + ! + c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + & + eris(kpart)%store_eris(count_eris + 1) * K_val + ! + else + ! + if ( filter_eris ) then + ! + exx_mat_elem = zero + ! + if ( should_compute_eri_ik .and. should_compute_eri_jl ) then + ! + do r = 1, 2*exx_filter_extent+1 + do s = 1, 2*exx_filter_extent+1 + do t = 1, 2*exx_filter_extent+1 + + exx_mat_elem = exx_mat_elem & + + phi_k_filter(t,s,r,nsf_kg) & + * phi_i_filter(t,s,r,nsf_ia) & + * work_out(t,s,r) * dv + end do + end do + end do + ! + end if + ! + if ( abs(exx_mat_elem) < exx_filter_thr ) then + ! + eris(kpart)%filter_eris( count_eris + 1) = .false. + ! + end if + ! + if (exx_debug) then + + write(unit_eri_filter_debug,10) count_eris+1, exx_mat_elem, & + eris(kpart)%filter_eris(count_eris + 1), & + '[',ia%ip, kg%global_num,'|',ld%global_num, jb%global_num,']', & + '(',nsf_ia,nsf_kg, '|',nsf_ld,nsf_jb, ')' , & + '[',ia%name,kg%name,'|',ld%name,jb%name,']' , & + K_val, kg%r, ld%r, ia%r, jb%r + + end if + ! + end if + ! + end if + ! + count_eris = count_eris + 1 + ! + end do ia_loop + ! + ! + end do jb_loop + ! + end if + ! + end if + ! +!!$ +!!$ ****[ j end loop ]**** +!!$ + ! + end do j_loop + ! +!!$ +!!$ ****[ i end loop ]**** +!!$ + ! + end do i_loop + + end do kg_loop + ! + end do ld_loop + ! + nbbeg = nbbeg + ld%nsup*kg%nsup + ! +!!$ +!!$ ****[ l end loop ]**** +!!$ + end do l_loop +!!$ +!!$ ****[ k end loop ]**** +!!$ + end do k_loop + ! + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'kpart:', kpart, 'nb. of ERIs:', count_eris + ! + + if ( filter_eris ) then + deallocate( phi_i_filter, STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_i_filter/exx !',stat) + ! + deallocate( phi_j_filter, STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_j_filter/exx !',stat) + ! + deallocate( phi_k_filter, STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_k_filter/exx !',stat) + ! + deallocate( phi_l_filter, STAT=stat ) + if(stat/=0) call cq_abort('Error allocating memory to phi_l_filter/exx !',stat) + ! + deallocate( work_in, STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to work_in_filter/exx !',stat) + ! + deallocate(work_out, STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to work_out_filter/exx !',stat) + ! + deallocate(reckernel_3d_filter, STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to reckernel_3d_filter/exx !',stat) + + end if + +10 format(I8,X,F16.10,X,L,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,8F12.6) + + + return + end subroutine m_kern_exx_dummy + ! + subroutine plot1d_obj(obj_on_grid,extent,r_int,unit,filename) + + use numbers, ONLY: zero, twopi + + implicit none + + ! << Passed variables >> + integer, intent(in) :: extent + integer, intent(in) :: unit + real(double),intent(in) :: r_int + character(*),intent(in) :: filename + + real(double),intent(inout) :: obj_on_grid(2*extent+1,2*extent+1,2*extent+1) + + ! << Local variables >> + + real(double) :: h + integer :: i + + + h = r_int/real(extent,double) + + open(unit,file=filename) + + do i = 1, 2*extent+1 + write(unit,'(3F24.16)') & + real(i-extent-1,double)*h, & + obj_on_grid(extent+1,extent+1,i) + end do + + close(unit) + + return + end subroutine plot1d_obj + !!*** + +end module exx_kernel_default + + diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index fa9f117f6..3487b1d7a 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -20,21 +20,24 @@ module exx_memory use datatypes - use exx_types, ONLY: phi_i, phi_j, phi_k, phi_l - use exx_types, ONLY: Phy_k, Ome_kj, rho_kj, vhf_kj + use exx_types, ONLY: phi_i, phi_i_1d_buffer, phi_j, phi_k, phi_l + use exx_types, ONLY: Phy_k, Ome_kj_1d_buffer + use exx_types, ONLY: work_in_3d,work_out_3d use exx_types, ONLY: reckernel_3d,ewald_rho,ewald_pot use exx_types, ONLY: isf_rho,isf_pot_ion use exx_types, ONLY: fftwrho3d + use exx_types, ONLY: eris + use exx_types, ONLY: tmr_std_exx_allocat, tmr_std_exx_dealloc use exx_types, ONLY: unit_memory_write use global_module, ONLY: area_exx, io_lun use timer_module, ONLY: start_timer, stop_timer, print_timer - use memory_module, ONLY: reg_alloc_mem, reg_dealloc_mem, type_dbl + use memory_module, ONLY: reg_alloc_mem, reg_dealloc_mem, type_dbl, type_cplx use GenComms, ONLY: cq_abort use fft_interface_module, ONLY: fft3_init_wrapper @@ -101,6 +104,15 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(*,*) '\phi_{i\alpha} allocated', shape(phi_i) ! ! + case('phi_i_1d_buffer') ! allocate phi_i_1d_buffer for primary atom + allocate(phi_i_1d_buffer(nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to phi_i_1d_buffer/exx !',stat) + call reg_alloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& + type_dbl,matrix,lun) + phi_i_1d_buffer = zero + !write(*,*) '\phi_{i\alpha}_1d_buffer allocated', shape(phi_i_1d_buffer) + ! + ! case('phi_j') ! allocate phi_j for neighbour atom [Srange] allocate(phi_j(2*extent+1,2*extent+1,2*extent+1,nsf1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to phi_j/exx !',stat) @@ -134,36 +146,18 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !!$ !!$ ! - case('rho_kj') ! allocate rho_kj for neighbour[k]/neighbour[j] atoms [Krange/Srange] - allocate(rho_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to rho_kj/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - rho_kj = zero - !write(unit,*) '\rho_{k\gamma j\beta} allocated' - ! - ! - case('Ome_kj') ! allocate Ome_kj - allocate(Ome_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to Ome_j/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - Ome_kj = zero - !write(unit,*) '\Ome_{k\gamma}_{j\beta} allocated' - ! - ! - case('vhf_kj') ! allocate vhf_kj - allocate(vhf_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to vhf_kj/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& + case('Ome_kj_1d_buffer') ! allocate Ome_kj_1d_buffer + allocate(Ome_kj_1d_buffer((2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to Ome_kj_1d_buffer/exx !',stat) + call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) - vhf_kj = zero - !write(unit,*) '\vhf_{k\gamma j\beta} allocated' + Ome_kj_1d_buffer = zero + !write(unit,*) '\Ome_{k\gamma}_{j\beta}_1d_buffer allocated' ! ! case('Phy_k')! allocate Phy_k allocate(Phy_k(2*extent+1,2*extent+1,2*extent+1,nsf1), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to Phy_j/exx !',stat) + if(stat/=0) call cq_abort('Error allocating memory to Phy_k/exx !',stat) call reg_alloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) Phy_k = zero @@ -208,7 +202,7 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) allocate(reckernel_3d(2*extent+1,2*extent+1,2*extent+1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to reckernel_3d/exx !',stat) call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) + type_cplx,matrix,lun) reckernel_3d = zero !write(unit,*) 'reckernel_3d allocated' ! @@ -238,11 +232,11 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) allocate(fftwrho3d%arrayin(2*extent+1,2*extent+1,2*extent+1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to fftwin3d/exx !',stat) call reg_alloc_mem(area_exx,2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,'fftw_in ',lun) + type_cplx,'fftw_in ',lun) allocate(fftwrho3d%arrayout(2*extent+1,2*extent+1,2*extent+1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to fftwout3d/exx !',stat) call reg_alloc_mem(area_exx,2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,'fftw_out',lun) + type_cplx,'fftw_out',lun) ! !**** don't touch ! @@ -289,6 +283,14 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(*,*) '\phi_{i\alpha} deallocated' ! ! + case('phi_i_1d_buffer') + deallocate(phi_i_1d_buffer,STAT=stat) + if(stat/=0) call cq_abort('Error deallocating memory to phi_i_1d_buffer/exx !',stat) + call reg_dealloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& + type_dbl,matrix,lun) + !write(*,*) '\phi_{i\alpha}_1d_buffer deallocated' + ! + ! case('phi_j') deallocate(phi_j,STAT=stat) if(stat/=0) call cq_abort('Error deallocating memory to phi_j/exx !',stat) @@ -313,32 +315,16 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(*,*) '\phi_{l\delta} deallocated' ! ! - case('rho_kj') ! allocate rho_kj for neighbour[k]/neighbour[j] atoms [Krange/Srange] - deallocate(rho_kj, STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to rho_kj/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - !write(unit,*) '\rho_{k\gamma j\beta} deallocated' - ! - ! - case('Ome_kj') - deallocate(Ome_kj,STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to Ome_j/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& + case('Ome_kj_1d_buffer') + deallocate(Ome_kj_1d_buffer,STAT=stat) + if(stat/=0) call cq_abort('Error deallocating memory to Ome_kj_1d_buffer/exx !',stat) + call reg_dealloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) - !write(unit,*) '\Ome_{k\gamma}_{j\beta} deallocated' + !write(unit,*) '\Ome_{k\gamma}_{j\beta}_1d_buffer deallocated' - case('vhf_kj') - deallocate(vhf_kj, STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to vhf_kj/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - !write(unit,*) '\vhf_{k\gamma j\beta} deallocated' - ! - ! case('Phy_k') deallocate(Phy_k, STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to Phy_k/exx !',stat) + if(stat/=0) call cq_abort('Error deallocating memory to Phy_k/exx !',stat) call reg_dealloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) !write(unit,*) '\Phy_{k\gamma} deallocated' @@ -402,6 +388,12 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) call reg_dealloc_mem(area_exx,2*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,'fftw_out',lun) ! + case('eris') + deallocate(eris, STAT=stat) + if(stat/=0) call cq_abort('Error deallocating memory to eris/exx !',stat) + call reg_dealloc_mem(area_exx,extent,type_dbl,matrix,lun) + !write(unit,*) 'ERIs deallocated' + ! ! case default call cq_abort('Error deallocation/exx_mem !',stat) diff --git a/src/exx_module.f90 b/src/exx_module.f90 index a41181e9f..67b2b91a9 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -10,7 +10,7 @@ !!***h* Conquest/exx_module * !! NAME !! exx_module -!! +!! !! PURPOSE !! Holds routines called in exx_kernel_module !! to compute exact exchange @@ -34,285 +34,38 @@ !! SOURCE !! module exx_module - + use datatypes use GenComms, only: my_barrier, cq_abort, mtime use GenComms, only: inode, ionode, myid, root use timer_module, only: start_backtrace, stop_backtrace, cq_timer !**** ISF Poisson solver Will be available in the forthcoming version !use Poisson_Solver, only: PSolver, createKernel, gequad - + use global_module, only: io_lun, exx_cutoff use exx_types, only: reckernel_3d, fftwrho3d, exx_debug use exx_io - + use fft_interface_module, only: fft3_exec_wrapper, fft3_init_wrapper - + implicit none ! Area identification integer, parameter, private :: area = 13 - + !!*** - -contains - - subroutine exx_scal_rho_3d(inode,extent,r_int,scheme,cutoff,omega,n_gauss, & - p_gauss,w_gauss) - - use datatypes - use numbers, ONLY: twopi, pi, sqrt_pi, very_small - use numbers, ONLY: zero, one, two, four, three_halves - - implicit none - - ! << Passed variables >> - character(*), intent(in) :: scheme - integer, intent(in) :: extent - integer, intent(in) :: inode - real(double), intent(in) :: r_int - - real(double), intent(in) :: cutoff - real(double), intent(in) :: omega - - integer, intent(in) :: n_gauss - real(double), optional, intent(in) :: p_gauss(n_gauss) - real(double), optional, intent(in) :: w_gauss(n_gauss) - ! << Local variables >> - real(double),dimension(3) :: G - real(double) :: charge_G - - real(double), parameter :: magic_number = 0.1864d0 ! 32/43 = nombre magic ! - - real(double) :: r_G, r_A, v_G, v_R, sphere, fftwnorm, tmp, alpha - real(double) :: rho_zero, Gkernel, Gkernel_zero, arg, factor, delta - real(double) :: max_, min_ - - integer :: gauss - integer :: nx, ny, nz, ngrid - integer :: x, y, z - integer :: i, j, k - - ngrid = 2*extent+1 - fftwnorm = sqrt(real(ngrid**3,double)) - - r_A = real(2,double)*r_int - r_G = zero - G = zero - - v_G = (twopi**3)*real(1,double)/(real(2,double)*r_int)**3 - v_R = (real(2,double)*r_int)**3 - sphere = ((twopi*real(1,double)/(real(2,double)*r_int))**3)*(1.0d0/6.0d0*pi) - - reckernel_3d = zero - - poisson_scheme: select case(scheme) - case('default') - delta = zero - case('ewald') - delta = zero - case('pulay') - delta = zero - case('yukawa') - delta = omega - case('gauss') - delta = zero - case default - delta = zero - end select poisson_scheme - - grid_x_loop: do nx = -extent, extent - x = nx + extent + 1 - if (nx <= 0) then - G(1) = twopi*( real(nx+extent+delta,double))/r_A - else - G(1) = twopi*(-real(extent-nx+(one-delta),double))/r_A - end if - - grid_y_loop: do ny = -extent, extent - y = ny + extent + 1 - if (ny <= 0) then - G(2) = twopi*( real(ny+extent+delta,double))/r_A - else - G(2) = twopi*(-real(extent-ny+(one-delta),double))/r_A - end if - - grid_z_loop: do nz = -extent, extent - z = nz + extent + 1 - if (nz <= 0) then - G(3) = twopi*( real(nz+extent+delta,double))/r_A - else - G(3) = twopi*(-real(extent-nz+(one-delta),double))/r_A - end if - - r_G = sqrt(dot_product(G,G)) - - !if (scheme == 'yukawa') then - ! if (r_G > 0.1d0) then - ! delta = zero - ! end if - !end if - - if (r_G == zero) then - - !write(*,*) x, y, z - poisson_zero: select case(scheme) - case('default') - reckernel_3d(x,y,z) = cmplx(0,0,double_cplx) - case('ewald') - reckernel_3d(x,y,z) = cmplx(0,0,double_cplx) - case('pulay') - reckernel_3d(x,y,z) = cmplx(cutoff**2/two,0,double_cplx) - case('yukawa') - reckernel_3d(x,y,z) = cmplx(0,0,double_cplx) - case('gauss') - Gkernel_zero = zero - do gauss = 1, n_gauss - Gkernel_zero = Gkernel_zero + & - w_gauss(gauss)*sqrt_pi/(four*p_gauss(gauss)**three_halves) - end do - reckernel_3d(x,y,z) = cmplx(Gkernel_zero,double_cplx) - case default - reckernel_3d(x,y,z) = cmplx(zero,zero,double_cplx) - end select poisson_zero - else - poisson_xyz: select case(scheme) - case('default') - reckernel_3d(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) - case('ewald') - reckernel_3d(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) - case('pulay') - reckernel_3d(x,y,z) = (one - cos(r_G*cutoff))/r_G**2 - case('yukawa') - reckernel_3d(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) - case('gauss') - Gkernel = zero - arg = zero - factor = zero - - do gauss = 1, n_gauss - factor = w_gauss(gauss)*sqrt(pi)/(four*p_gauss(gauss)**three_halves) - arg = -(r_G/(two*sqrt(p_gauss(gauss))))**two - Gkernel = Gkernel + factor*exp(arg) - max_ = max(max_,arg) - min_ = min(min_,arg) - - end do - reckernel_3d(x,y,z) = cmplx(Gkernel,zero,double_cplx) - case default - reckernel_3d(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) - end select poisson_xyz - end if - - end do grid_z_loop - end do grid_y_loop - end do grid_x_loop - - return - end subroutine exx_scal_rho_3d - ! - ! - ! - ! - subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& - alpha,omega,n_gauss,p_gauss,w_gauss) - - use numbers, ONLY: zero, one, fourpi - use exx_types, ONLY: reckernel_3d ! FFTW - use exx_types, ONLY: kernel, isf_rho, isf_pot_ion ! ISF - use exx_types, ONLY: pulay_radius, ewald_rho, ewald_pot, ewald_charge - use exx_types, ONLY: tmr_std_exx_poisson - - implicit none - - ! << Input variables >> - integer, intent(in) :: inode - integer, intent(in) :: extent - real(double), intent(in) :: r_int - character(*), intent(in) :: poisson - - real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & - intent(in) :: rho - - character(*), intent(in) :: scheme - real(double), intent(in) :: alpha - real(double), intent(in) :: omega - integer, intent(in) :: n_gauss - real(double), dimension(n_gauss) :: p_gauss, w_gauss - - ! << Output variables >> - real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & - intent(out) :: potential - - ! << Local variables >> - integer :: ng, i, j, k - real(double) :: fftwnorm, normr - real(double) :: grid_spacing - real(double) :: r(3) - logical, parameter :: accumulate = .true. - - ! ... For Poisson/ISF real space FFT >> - real(kind=8) :: isf_eh, isf_exc, isf_vxc, isf_spacing - - ! ... Dummy variables >> - real(double), dimension(:,:,:), allocatable :: dum_pot_ion, dum_rho - - ng = 2*extent+1 - fftwnorm = sqrt(real(ng**3,double)) - grid_spacing = r_int/real(extent,double) - - !call start_timer(tmr_std_exx_poisson) - - select case(poisson) - - case('fftw') - potential = zero - - ! setup[rho(r)] - fftwrho3d%arrayin = cmplx(rho,zero,double_cplx) - - ! FFT_F[rho(r)] => rho(G) - call fft3_exec_wrapper( fftwrho3d%arrayin, ng , +1 ) - - ! scale[rho_(G)] = 4pi*rho(G)/|G|^2 - fftwrho3d%arrayin = fourpi*fftwrho3d%arrayin*reckernel_3d - - ! FFT_B[4pi*rho(G)/|G|^2] = V(r') - call fft3_exec_wrapper( fftwrho3d%arrayin, ng , -1 ) - - ! Normalization - potential = real(fftwrho3d%arrayin) / fftwnorm**2 - - case('isf') - ! - call cq_abort('EXX: not available yet') - ! - !isf_rho = rho - !potential = zero - !isf_pot_ion = zero - ! - !call PSolver('F','G',0,1,ng,ng,ng,0,grid_spacing,grid_spacing,grid_spacing, & - ! isf_rho,kernel,isf_pot_ion,isf_eh,isf_exc,isf_vxc,zero,.false.,1) - !potential = isf_rho - ! - end select - - !call stop_timer(tmr_std_exx_poisson,accumulate) - - return - end subroutine exx_v_on_grid - ! +contains ! subroutine get_X_params(level) - use exx_types, only: exx_psolver,p_scheme,p_scheme_default,p_cutoff,p_factor,p_omega + use exx_types, only: exx_psolver,exx_pscheme,exx_pscheme_default,p_cutoff,p_factor,p_omega use exx_types, only: pulay_factor,pulay_radius, magic_number,ewald_alpha,isf_order use exx_types, only: extent,ngrid,r_int,grid_spacing,volume,edge,screen - use exx_types, only: exx_scheme, exx_phil, exx_mem, exx_screen, exx_alloc, exx_cutoff - use exx_types, only: exx_cartesian, exx_overlap, exx_radius, exx_screen_pao, exx_hgrid - use exx_types, only: unit_output_write, exx_phik, exx_gto, exx_debug - use exx_types, only: tmr_std_exx_setup + use exx_types, only: exx_scheme, exx_mem, exx_screen, exx_alloc + use exx_types, only: exx_cartesian, exx_overlap, exx_radius, exx_screen_pao + use exx_types, only: exx_grid, exx_hgrid, exx_gto, exx_debug + use exx_types, only: tmr_std_exx_setup, exx_store_eris use atomic_density, only: atomic_density_table use species_module, only: n_species @@ -352,14 +105,10 @@ subroutine get_X_params(level) ! ! **** This routine need to be re-written ! ! - exx_phil = .false. - exx_phik = .false. exx_screen = .false. exx_screen_pao = .false. - exx_gto = .false. - exx_cutoff = zero ! do not touch - unit = unit_output_write ! do not touch - !if (exx_mem == 2) exx_alloc = .false. + exx_store_eris = .false. + !exx_cutoff = zero ! do not touch ! ! Find out the finest grid spacing from input ! Input grid spacing from input (Bohr unit) @@ -372,8 +121,18 @@ subroutine get_X_params(level) gs_min = minval(gs) ! ! Setup grid spacing of EXX - if ( exx_hgrid < very_small .and. exx_hgrid >= zero ) then - grid_spacing = gs_min + if ( exx_hgrid < very_small ) then + ! Select by input tag + if ( trim(exx_grid) == 'fine' ) then + grid_spacing = real(0.2d0,double) + else if ( trim(exx_grid) == 'standard' ) then + grid_spacing = real(0.4d0,double) + else if ( trim(exx_grid) == 'coarse' ) then + grid_spacing = real(0.6d0,double) + else + call cq_abort('EXX: unrecognised grid accuracy') + end if + else if ( exx_hgrid >= zero ) then grid_spacing = exx_hgrid else @@ -423,16 +182,23 @@ subroutine get_X_params(level) ! Below for output purpose if (exx_scheme==1) then eri_scheme = "3center reduction integrals" - else + else if ( exx_scheme==2 ) then eri_scheme = "4center eris" - end if - ! - if (exx_phil) then - phil_scheme = 'storage' + else if ( exx_scheme==3 ) then + eri_scheme = "4center eris + storage" else - phil_scheme = 'on-the-fly' + eri_scheme = "none" + exx_psolver = "none" + solver = 'none' + scheme = trim(exx_psolver) end if ! + !if (exx_phil) then + ! phil_scheme = 'storage' + !else + ! phil_scheme = 'on-the-fly' + !end if + ! if (exx_alloc) then alloc_scheme = 'on-the-fly' else @@ -445,16 +211,16 @@ subroutine get_X_params(level) pao_scheme = 'spherical' end if ! - if (exx_mem == 1) then - mem_scheme = 'high' - else if (exx_mem == 2) then - mem_scheme = 'low' - else if (exx_mem == 3) then - mem_scheme = 'medium' - else - mem_scheme = 'low' - exx_mem = 2 - end if + !if (exx_mem == 1) then + ! mem_scheme = 'high' + !else if (exx_mem == 2) then + ! mem_scheme = 'low' + !else if (exx_mem == 3) then + ! mem_scheme = 'medium' + !else + ! mem_scheme = 'low' + ! exx_mem = 2 + !end if ! if (exx_screen) then if (exx_cutoff > very_small) then @@ -474,48 +240,48 @@ subroutine get_X_params(level) if (exx_scheme==2) then phil_scheme = 'on-the-fly' alloc_scheme = 'on-the-fly' - mem_scheme = 'high' + !mem_scheme = 'high' end if ! - if ( inode == ionode .and. exx_debug ) then - write(unit,2) ('Entering in the Hartree-Fock module') - write(unit,41) eri_scheme - write(unit,42) phil_scheme - write(unit,43) alloc_scheme - write(unit,48) mem_scheme - write(unit,44) exx_screen, scr_scheme, screen, screen*BohrToAng + if ( inode == ionode .and. iprint_exx > 3 ) then + write(io_lun,2) ('Entering in the EXX module') + write(io_lun,41) eri_scheme + !write(io_lun,42) phil_scheme + write(io_lun,43) alloc_scheme + !write(io_lun,48) mem_scheme + write(io_lun,44) exx_screen, scr_scheme, screen, screen*BohrToAng - write(unit,46) exx_overlap - write(unit,47) pao_scheme - write(unit,20) - write(unit,21) r_max, r_max*BohrToAng - write(unit,22) r_int, r_int*BohrToAng - write(unit,23) grid_spacing, grid_spacing*BohrToAng - write(unit,24) ngrid - write(unit,25) - write(unit,26) edge, edge*BohrToAng - write(unit,27) volume, volume*BohrToAng**3 - write(unit,28) ngrid**3 + write(io_lun,46) exx_overlap + write(io_lun,47) pao_scheme + write(io_lun,20) + write(io_lun,21) r_max, r_max*BohrToAng + write(io_lun,22) r_int, r_int*BohrToAng + write(io_lun,23) grid_spacing, grid_spacing*BohrToAng + write(io_lun,24) ngrid + write(io_lun,25) + write(io_lun,26) edge, edge*BohrToAng + write(io_lun,27) volume, volume*BohrToAng**3 + write(io_lun,28) ngrid**3 end if if (exx_psolver == 'fftw') then - scheme = trim(scheme)//'/'//trim(p_scheme) - poisson_fftw: select case(p_scheme) + scheme = trim(scheme)//'/'//trim(exx_pscheme) + poisson_fftw: select case(exx_pscheme) case('default') - scheme = trim(scheme)//trim(p_scheme_default) - if ( inode == ionode ) then - !write(unit,30) solver, scheme - !write(unit,31) ('G=0 component neglected... warning: inaccurate !') + scheme = trim(scheme)//trim(exx_pscheme_default) + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme + write(io_lun,31) ('G=0 component neglected... warning: inaccurate !') end if case('ewald') if (ewald_alpha < very_small) then ewald_alpha = real(3.0,double) end if - if ( inode == ionode ) then - !write(unit,30) solver, scheme - !write(unit,32) ewald_alpha + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme + write(io_lun,32) ewald_alpha end if case('pulay') @@ -529,41 +295,42 @@ subroutine get_X_params(level) pulay_factor = one end if pulay_radius = pulay_factor*pulay_radius - if ( inode == ionode ) then - !write(unit,30) solver, scheme - !write(unit,33) pulay_factor - !write(unit,34) pulay_radius + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme + write(io_lun,33) pulay_factor + write(io_lun,34) pulay_radius end if case('yukawa') if (p_omega < very_small) then p_omega = magic_number p_omega = -log(threshold*r_int)/r_int end if - !write(unit,30) solver, scheme - !write(unit,35) p_omega - + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme + write(io_lun,35) p_omega + end if case('gauss') - if ( inode == ionode ) then - !write(unit,30) solver, scheme + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme end if case default - scheme = trim(p_scheme_default) - if ( inode == ionode ) then - !write(unit,30) solver, scheme - !write(unit,31) ('WARNING: G=0 component neglected !') + scheme = trim(exx_pscheme_default) + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme + write(io_lun,31) ('WARNING: G=0 component neglected !') end if end select poisson_fftw else if (exx_psolver == 'isf') then - if ( inode == ionode ) then - !write(unit,30) solver, scheme - !write(unit,36) isf_order + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme + write(io_lun,36) isf_order end if end if !****lat<$ - if (inode == ionode .and. iprint_exx > 2) then + if ( inode == ionode .and. iprint_exx > 3 ) then write (io_lun,50) & grid_spacing, & r_int, & @@ -588,7 +355,7 @@ subroutine get_X_params(level) !! EXX Formats start here 1 format(/1x,104a/) -2 format(1x,34a,8x,/) +2 format(4x,34a,8x,/) !! Grid settings 20 format(/25x,'Grid Settings: Cubic') @@ -603,7 +370,7 @@ subroutine get_X_params(level) 28 format( 23x,'n^3_grid_points: ',i12) !! Poisson solver -30 format(/24x,'Poisson Solver: ',a20,/32x,'Scheme: ',a20) +30 format(/20x,'EXX Poisson Solver: ',a20,/32x,'Scheme: ',a20) ! Warning 31 format( 24x,a34) ! Ewald scheme @@ -630,237 +397,6 @@ subroutine get_X_params(level) end subroutine get_X_params ! ! - subroutine exx_ewald_charge(rho,extent,dv,charge) - - use numbers, ONLY: zero - - implicit none - - integer :: extent - real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & - intent(in) :: rho - real(double), intent(in) :: dv - real(double), intent(out) :: charge - integer :: i, j, k - - charge = zero - - do i = 1, 2*extent+1 - do j = 1, 2*extent+1 - do k = 1, 2*extent+1 - charge = charge + rho(i,j,k)*dv - end do - end do - end do - - return - end subroutine exx_ewald_charge - - subroutine exx_ewald_rho(gauss,extent,alpha,r_int) - - use numbers, ONLY: zero, one, two, three_halves - use numbers, ONLY: twopi, pi, three_halves - - implicit none - - integer, intent(in) :: extent - real(double), intent(inout) :: alpha - real(double), intent(in) :: r_int - real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & - intent(inout) :: gauss - - real(double) :: gnorm, dv, factor - real(double) :: grid_spacing - real(double) :: r(3) - - integer :: i, j, k - - grid_spacing = r_int/real(extent,double) - factor = (alpha/pi)**three_halves - !factor = one - dv = grid_spacing**3 - - gauss = zero - gnorm = zero - do i = -extent, extent - r(1) = real(i,double)*grid_spacing - do j = -extent, extent - r(2) = real(j,double)*grid_spacing - do k = -extent, extent - r(3) = real(k,double)*grid_spacing - - gauss(extent+i+1,extent+j+1,extent+k+1) = & - exp(-dot_product(r,r)*alpha) - gnorm = & - gnorm + gauss(extent+i+1,extent+j+1,extent+k+1)*dv - - end do - end do - end do - - gauss = gauss*factor - gnorm = gnorm*factor - - return - end subroutine exx_ewald_rho - - subroutine exx_ewald_pot(potential,extent,alpha,r_int) - - use numbers, ONLY: zero, one, two, twopi, pi - use functions, ONLY: erfc_cq - - implicit none - - integer, intent(in) :: extent - real(double), intent(inout) :: alpha - real(double), intent(in) :: r_int - real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & - intent(inout) :: potential - - real(double) :: arg, factor, dv - real(double) :: grid_spacing, r(3) - - integer :: i, j, k - - grid_spacing = r_int/real(extent,double) - dv = grid_spacing**3 - - potential = zero - do i = -extent, extent - r(1) = real(i,double)*grid_spacing - do j = -extent, extent - r(2) = real(j,double)*grid_spacing - do k = -extent, extent - r(3) = real(k,double)*grid_spacing - - if (i == 0 .and. j == 0 .and. k==0) then - potential(extent+i+1,extent+j+1,extent+k+1) = two*sqrt(alpha/pi) - else - arg = sqrt(dot_product(r,r))*sqrt(alpha) - factor = one/sqrt(dot_product(r,r)) - potential(extent+i+1,extent+j+1,extent+k+1) = (one - erfc_cq(arg))*factor - end if - - end do - end do - end do - - return - end subroutine exx_ewald_pot - -!!$ For ISF real-space Poisson solver -!!$ -!!$subroutine createBeylkin(p_gauss,w_gauss,r_int) -!!$ -!!$ use numbers, ONLY: zero, one, two, twopi, pi -!!$ -!!$ implicit none -!!$ -!!$ ! << Passed variables >> -!!$ real(double), intent(in) :: r_int -!!$ -!!$ ! << Local variables >> -!!$ integer, parameter :: n_gauss = 89 -!!$ real(double) :: ur_gauss,dr_gauss,acc_gauss -!!$ real(double) :: norm, vol, factor1, factor2 -!!$ real(double) :: p_gauss(n_gauss) -!!$ real(double) :: w_gauss(n_gauss) -!!$ -!!$ p_gauss = zero -!!$ w_gauss = zero -!!$ -!!$ vol = (real(2,double)*r_int)**3 -!!$ norm = sqrt(vol) -!!$ -!!$ factor1 = one/norm -!!$ factor2 = one/vol -!!$ -!!$ call gequad(n_gauss,p_gauss,w_gauss,ur_gauss,dr_gauss,acc_gauss) -!!$ -!!$ return -!!$ end subroutine createBeylkin - - - ! -!!$ subroutine get_neighdat(nb,ia,hl,ind,part,verbose,unit) -!!$ -!!$ use numbers, only: three -!!$ use group_module, only: parts -!!$ use cover_module, only: BCS_parts -!!$ use global_module, only: id_glob,atom_coord -!!$ use species_module, only: species_label -!!$ use atomic_density, only: atomic_density_table -!!$ use numbers, only: zero, one, two, twopi, pi -!!$ ! -!!$ use matrix_data, only: mat, Hrange, Srange -!!$ use exx_types, only: prim_atomic_data, neigh_atomic_data -!!$ use exx_types, only: tmr_std_exx_fetch -!!$ ! -!!$ ! -!!$ implicit none -!!$ ! -!!$ type(neigh_atomic_data), intent(inout) :: nb -!!$ type(prim_atomic_data), intent(inout) :: ia -!!$ type(neigh_atomic_data), intent(inout) :: hl -!!$ integer, intent(in) :: ind -!!$ integer, intent(in) :: part -!!$ logical, intent(in) :: verbose -!!$ ! -!!$ real(double) :: xyz_Ang(3) -!!$ character(len=20) :: filename -!!$ integer, optional :: unit -!!$ ! -!!$ call start_timer(tmr_std_exx_fetch) -!!$ ! Get u(v) data -!!$ nb%nb = ind -!!$ nb%ist = mat(part,Hrange)%i_acc(ia%pr) + nb%nb - 1 -!!$ nb%npc = mat(part,Hrange)%i_part(nb%ist) -!!$ nb%nic = mat(part,Hrange)%i_seq(nb%ist) -!!$ ! -!!$ nb%global_part = BCS_parts%lab_cell(mat(part,Hrange)%i_part(nb%ist)) -!!$ nb%global_num = id_glob(parts%icell_beg(nb%global_part) + & -!!$ mat(part,Hrange)%i_seq(nb%ist)-1) -!!$ ! -!!$ nb%spec = BCS_parts%spec_cover(BCS_parts%icover_ibeg(nb%npc) + nb%nic-1) -!!$ nb%name = species_label(nb%spec) -!!$ nb%radi = atomic_density_table(nb%spec)%cutoff -!!$ nb%nsup = mat(part,Hrange)%ndimj(nb%ist) -!!$ ! -!!$ ! Calculate R_u -!!$ nb%xyz_nb(1) = atom_coord(1,nb%global_num) -!!$ nb%xyz_nb(2) = atom_coord(2,nb%global_num) -!!$ nb%xyz_nb(3) = atom_coord(3,nb%global_num) -!!$ ! -!!$ nb%xyz_cv(1) = BCS_parts%xcover(BCS_parts%icover_ibeg(nb%npc) + & -!!$ nb%nic - 1) -!!$ nb%xyz_cv(2) = BCS_parts%ycover(BCS_parts%icover_ibeg(nb%npc) + & -!!$ nb%nic - 1) -!!$ nb%xyz_cv(3) = BCS_parts%zcover(BCS_parts%icover_ibeg(nb%npc) + & -!!$ nb%nic - 1) -!!$ ! -!!$ ! Calculate R_iu -!!$ nb%xyz(1) = - nb%xyz_nb(1) + hl%xyz_hl(1) -!!$ nb%xyz(2) = - nb%xyz_nb(2) + hl%xyz_hl(2) -!!$ nb%xyz(3) = - nb%xyz_nb(3) + hl%xyz_hl(3) -!!$ nb%r = sqrt(dot_product(nb%xyz,nb%xyz)) -!!$ ! -!!$ ! Calculate D_iu -!!$ nb%d = sqrt(three)*(nb%radi + hl%radi) -!!$ ! -!!$ xyz_Ang(1) = nb%xyz_nb(1) -!!$ xyz_Ang(2) = nb%xyz_nb(2) -!!$ xyz_Ang(3) = nb%xyz_nb(3) -!!$ ! -!!$ if ( exx_debug ) then -!!$ write(unit,'(I8,4X,A9,4X,A,I8,A2,I3,A,6X,A2,X,I8,X,4F12.4,3X,I3,2I8,X,F7.3,F14.8)') & -!!$ nb%global_part,'{j\beta} ','{',nb%global_num,'\ ',nb%nsup,'}', nb%name, nb%global_num, & -!!$ xyz_Ang(1), xyz_Ang(2), xyz_Ang(3), zero, nb%spec, ind, nb%nsup, nb%radi,zero -!!$ end if -!!$ call stop_timer(tmr_std_exx_fetch,.true.) -!!$ -!!$ return -!!$ end subroutine get_neighdat - subroutine get_halodat(hl,kl,ind,part_cover,part,which,verbose,unit) use numbers, only: three @@ -872,8 +408,11 @@ subroutine get_halodat(hl,kl,ind,part_cover,part,which,verbose,unit) use numbers, only: zero, one, two, twopi, pi ! use matrix_data, only: mat, Hrange, Srange - use exx_types, only: neigh_atomic_data - use exx_types, only: tmr_std_exx_fetch + use exx_types, only: neigh_atomic_data + use exx_types, only: tmr_std_exx_fetch + use pao_format, only: pao + ! + use species_module, only: nsf_species ! implicit none ! @@ -887,9 +426,13 @@ subroutine get_halodat(hl,kl,ind,part_cover,part,which,verbose,unit) ! real(double) :: xyz_Ang(3) character(len=20) :: filename + integer :: l1, acz1, m1, count, max_nsup integer, optional :: unit ! call start_timer(tmr_std_exx_fetch) + ! + max_nsup = maxval(nsf_species) + ! ! Get u(v) data hl%npc = part_cover hl%nic = ind @@ -920,9 +463,9 @@ subroutine get_halodat(hl,kl,ind,part_cover,part,which,verbose,unit) hl%xyz_cv(3) = BCS_parts%zcover(part_cover+ind-1) ! ! Calculate R_iu - hl%xyz(1) = - hl%xyz_hl(1) + kl%xyz_hl(1) - hl%xyz(2) = - hl%xyz_hl(2) + kl%xyz_hl(2) - hl%xyz(3) = - hl%xyz_hl(3) + kl%xyz_hl(3) + hl%xyz(1) = - hl%xyz_cv(1) + kl%xyz_hl(1) + hl%xyz(2) = - hl%xyz_cv(2) + kl%xyz_hl(2) + hl%xyz(3) = - hl%xyz_cv(3) + kl%xyz_hl(3) hl%r = sqrt(dot_product(hl%xyz,hl%xyz)) ! ! Calculate D_iu @@ -937,11 +480,17 @@ subroutine get_halodat(hl,kl,ind,part_cover,part,which,verbose,unit) write(unit,'(I8,6X,A9,2X,A,I8,A2,I3,A,6X,A2,1X,I8,1X,4F12.4,3X,I3,2I8,1X,F7.3)') & part,'{k\gamma}','{',hl%global_num,'\ ',hl%nsup,'}', hl%name, hl%global_num, & xyz_Ang(1), xyz_Ang(2), xyz_Ang(3), zero, hl%spec, ind, hl%nsup, hl%radi - else + else if (which == 'l') then write(unit,'(I8,6X,A9,2X,A,I8,A2,I3,A,6X,A2,1X,I8,1X,4F12.4,3X,I3,2I8,1X,F7.3)') & part,'{l\delta}','{',hl%global_num,'\ ',hl%nsup,'}', hl%name, hl%global_num, & xyz_Ang(1), xyz_Ang(2), xyz_Ang(3), zero, hl%spec, ind, hl%nsup, hl%radi + else if (which == 'j') then + write(unit,'(I8,6X,A9,2X,A,I8,A2,I3,A,6X,A2,1X,I8,1X,4F12.4,3X,I3,2I8,1X,F7.3)') & + part,'{j\beta}','{',hl%global_num,'\ ',hl%nsup,'}', hl%name, hl%global_num, & + xyz_Ang(1), xyz_Ang(2), xyz_Ang(3), zero, hl%spec, ind, hl%nsup, hl%radi end if + + end if call stop_timer(tmr_std_exx_fetch,.true.) @@ -1023,35 +572,290 @@ subroutine get_iprimdat(ia,hl,ind,iprim,part,verbose,unit) return end subroutine get_iprimdat - -!!$ subroutine get_ghostdat(hl) + !! + !!*** +!!$ subroutine initialise_exx( scheme ) +!!$ ! +!!$ use timer_stdclocks_module, only: tmr_std_exx +!!$ use global_module, only: iprint_exx +!!$ use timer_module, only: start_timer, stop_timer +!!$ use species_module,only: nsf_species +!!$ use mult_module, only: S_X_SX, mult !!$ -!!$ use units, only: BohrToAng -!!$ use numbers, only: very_small, zero, three -!!$ use primary_module, only: bundle -!!$ use species_module, only: species_label,nsf_species -!!$ use atomic_density, only: atomic_density_table -!!$ use support_spec_format, only: blips_on_atom, flag_one_to_one +!!$ use exx_types, only: extent, exx_psolver, exx_pscheme, r_int, eris +!!$ use exx_types, only: ewald_alpha, ewald_charge, ewald_rho, ewald_pot +!!$ use exx_types, only: p_omega, p_ngauss, p_gauss, w_gauss, pulay_radius +!!$ use exx_poisson, only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot +!!$ +!!$ use exx_types, only: tmr_std_exx_setup, unit_eri_debug, unit_exx_debug +!!$ use exx_types, only: unit_memory_write, unit_timers_write +!!$ use exx_memory, only: exx_mem_alloc +!!$ +!!$ integer, intent(in) :: scheme +!!$ +!!$ character(len=20) :: filename1, filename2, filename3, filename4, filename5, filename6 +!!$ integer :: maxsuppfuncs, stat +!!$ +!!$ maxsuppfuncs = maxval(nsf_species) !!$ ! -!!$ use matrix_data, only: mat, Hrange, Srange -!!$ use exx_types, only: prim_atomic_data, neigh_atomic_data -!!$ use exx_types, only: tmr_std_exx_fetch -!!$ use group_module,only: parts -!!$ use GenComms, only: inode +!!$ call start_timer(tmr_std_exx) !!$ ! -!!$ implicit none +!!$ call start_timer(tmr_std_exx_setup) !!$ ! -!!$ type(neigh_atomic_data),intent(inout) :: hl +!!$ if ( iprint_exx > 3 ) then +!!$ +!!$ call io_assign(unit_timers_write) +!!$ call get_file_name('exx_timers',numprocs,inode,filename3) +!!$ open(unit_timers_write,file=filename3) +!!$ ! +!!$ ! +!!$ call io_assign(unit_memory_write) +!!$ call get_file_name('exx_memory',numprocs,inode,filename4) +!!$ open(unit_memory_write,file=filename4) +!!$ +!!$ end if +!!$ +!!$ if ( exx_debug ) then +!!$ +!!$ call io_assign(unit_exx_debug) +!!$ call get_file_name('exx_debug',numprocs,inode,filename5) +!!$ open(unit_exx_debug,file=filename5) +!!$ +!!$ call io_assign(unit_eri_debug) +!!$ call get_file_name('eri_debug',numprocs,inode,filename6) +!!$ open(unit_eri_debug,file=filename6) +!!$ +!!$ !call exx_write_head(unit_exx_debug,inode,bundle%groups_on_node) +!!$ ! +!!$ !call exx_global_write() +!!$ ! +!!$ end if !!$ ! -!!$ !call start_timer(tmr_std_exx_fetch) -!!$ ! Get u(v) data -!!$ hl%xyz_hl(1) = 0_double -!!$ hl%xyz_hl(2) = 0_double -!!$ hl%xyz_hl(3) = 0_double -!!$ !call stop_timer(tmr_std_exx_fetch,.true.) +!!$ maxsuppfuncs = maxval(nsf_species) !!$ ! -!!$ return -!!$ end subroutine get_ghostdat - - !!*** -end module exx_module +!!$ if ( scheme > 0 ) then +!!$ call exx_mem_alloc(extent,0,0,'work_3d' ,'alloc') +!!$ end if +!!$ ! +!!$ !DRB! This appears to set up the different Poisson solvers +!!$ if (exx_psolver == 'fftw') then +!!$ call exx_mem_alloc(extent,0,0,'fftw_3d','alloc') +!!$ call exx_mem_alloc(extent,0,0,'reckernel_3d','alloc') +!!$ +!!$ poisson_fftw: select case(exx_pscheme) +!!$ +!!$ case('default') +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('ewald') +!!$ call exx_mem_alloc(extent,0,0,'ewald_3d','alloc') +!!$ call exx_ewald_rho(ewald_rho,extent,ewald_alpha,r_int) +!!$ call exx_ewald_pot(ewald_pot,extent,ewald_alpha,r_int) +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('pulay') +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('yukawa') +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('gauss') +!!$ call cq_abort('EXX: Gaussian representation if 1/r for solving & +!!$ &the Poisson equation & +!!$ &is currently under testing...') +!!$ !call createBeylkin(p_gauss,w_gauss,r_int) +!!$ !call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ ! p_omega,p_ngauss,p_gauss,w_gauss) +!!$ +!!$ case default +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ end select poisson_fftw +!!$ +!!$ else if (exx_psolver == 'isf') then +!!$ call cq_abort('EXX: ISF Poisson solver is not available yet ; & +!!$ &under optimisation...') +!!$ !call exx_mem_alloc(extent,0,0,'isf_rho','alloc') +!!$ !call createKernel('F',ngrid,ngrid,ngrid,grid_spacing,grid_spacing,grid_spacing,isf_order,& +!!$ ! 0,1,kernel) +!!$ +!!$ end if +!!$ call stop_timer(tmr_std_exx_setup,.true.) +!!$ +!!$ if ( scheme > 0 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','alloc') +!!$ ! +!!$ if ( scheme == 1 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','alloc') +!!$ ! +!!$ else if ( scheme == 2 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','alloc') +!!$ ! +!!$ else if ( scheme == 3 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','alloc') +!!$ ! +!!$ !if ( niter == 1 ) then +!!$ allocate( eris( mult(S_X_SX)%ahalo%np_in_halo ), STAT=stat) +!!$ if(stat/=0) call cq_abort('Error allocating memory to eris/exx !',stat) +!!$ !end if +!!$ !for now allocated here ; should not ; better to have this before +!!$ ! SCF calculation ; note that here it is never deallocated! +!!$ !eris_size = int( sqrt(dble(size( mat_p(matX( exxspin ))%matrix ))) ) +!!$ !print*, 'inode', inode, inode, size( mat_p(matX( exxspin ))%matrix), eris_size, & +!!$ ! & mat_p(matX( exxspin ))%length, mat_p(matX( exxspin ))%sf1_type, mat_p(matX( exxspin ))%sf2_type +!!$ !call exx_mem_alloc(eris_size**4,0,0,'eris','alloc') +!!$ ! +!!$ ! +!!$ end if +!!$ ! +!!$ ! +!!$ end if +!!$ +!!$ end subroutine initialise_exx +!!$ ! +!!$ ! +!!$ subroutine finalise_exx( scheme ) +!!$ ! +!!$ use global_module, only: iprint_exx, area_exx +!!$ use timer_stdclocks_module, only: tmr_std_exx +!!$ use timer_module, only: start_timer, stop_timer, print_timer +!!$ use species_module,only: nsf_species +!!$ use memory_module, only: write_mem_use +!!$ +!!$ use exx_types, only: extent, exx_psolver ,kernel, exx_pscheme +!!$ use exx_types, only: tmr_std_exx_setup, unit_eri_debug, unit_exx_debug +!!$ use exx_types, only: tmr_std_exx_evalpao, tmr_std_exx_poisson, tmr_std_exx_matmult +!!$ use exx_types, only: tmr_std_exx_accumul, tmr_std_exx_allocat, tmr_std_exx_dealloc +!!$ use exx_types, only: tmr_std_exx_fetch, tmr_std_exx_barrier, tmr_std_exx_kernel +!!$ use exx_types, only: tmr_std_exx_kernel +!!$ use exx_types, only: exx_total_time +!!$ +!!$ use exx_types, only: unit_memory_write, unit_eri_debug, unit_exx_debug, unit_timers_write +!!$ use exx_memory, only: exx_mem_alloc +!!$ ! +!!$ integer, intent(in) :: scheme +!!$ integer :: maxsuppfuncs +!!$ +!!$ maxsuppfuncs = maxval(nsf_species) +!!$ +!!$ if ( scheme > 0 ) then +!!$ call exx_mem_alloc(extent,0,0,'work_3d' ,'dealloc') +!!$ ! +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','dealloc') +!!$ ! +!!$ if ( scheme == 1 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','dealloc') +!!$ ! +!!$ else if( scheme == 2 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') +!!$ ! +!!$ else if( scheme == 3 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') +!!$ ! +!!$ end if +!!$ ! +!!$ end if +!!$ ! +!!$ ! +!!$ if (exx_psolver == 'fftw') then +!!$ call exx_mem_alloc(extent,0,0,'fftw_3d', 'dealloc') +!!$ call exx_mem_alloc(extent,0,0,'reckernel_3d','dealloc') +!!$ select case(exx_pscheme) +!!$ case('default') +!!$ case('gauss') +!!$ case('pulay') +!!$ case('ewald') +!!$ call exx_mem_alloc(extent,0,0,'ewald_3d','dealloc') +!!$ case default +!!$ end select +!!$ +!!$ else if (exx_psolver == 'isf') then +!!$ call exx_mem_alloc(extent,0,0,'isf_rho','dealloc') +!!$ deallocate(kernel) +!!$ end if +!!$ ! +!!$ if (inode == ionode) call write_mem_use(unit_memory_write,area_exx) +!!$ ! +!!$ call start_timer(tmr_std_exx_barrier) +!!$ call my_barrier() +!!$ call stop_timer(tmr_std_exx_barrier,.true.) +!!$ ! +!!$ call stop_timer(tmr_std_exx,.true.) +!!$ ! +!!$ ! Timers and elapse time +!!$ exx_total_time = & +!!$ tmr_std_exx_evalpao%t_tot + & +!!$ tmr_std_exx_poisson%t_tot + & +!!$ tmr_std_exx_matmult%t_tot + & +!!$ tmr_std_exx_accumul%t_tot + & +!!$ tmr_std_exx_allocat%t_tot + & +!!$ tmr_std_exx_dealloc%t_tot + & +!!$ tmr_std_exx_setup%t_tot + & +!!$ tmr_std_exx_write%t_tot + & +!!$ tmr_std_exx_fetch%t_tot + & +!!$ tmr_std_exx_barrier%t_tot +!!$ +!!$ if ( iprint_exx > 3 ) then +!!$ +!!$ call print_timer(tmr_std_exx_setup, "exx_setup time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_write, "exx_write time:", unit_timers_write) +!!$ !call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_fetch, "exx_fetch time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_evalpao,"exx_evalpao time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_poisson,"exx_poisson time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_matmult,"exx_matmult time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_accumul,"exx_accumul time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_allocat,"exx_allocat time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_dealloc,"exx_dealloc time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_barrier,"exx_barrier time:", unit_timers_write) +!!$ write(unit_timers_write,*) +!!$ call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx, "exx_total time:", unit_timers_write) +!!$ +!!$ write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & +!!$ &f12.5," s")') inode, 'get_X_matrix', tmr_std_exx%t_tot +!!$ +!!$ write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & +!!$ &f12.5," s")') inode, 'timer calls', tmr_std_exx%t_tot-exx_total_time +!!$ !call io_close(unit_matrix_write) +!!$ +!!$ !call io_close(unit_output_write) +!!$ !call io_close(unit_screen_write) +!!$ ! +!!$ !call io_close(unit_eri_debug) +!!$ !call io_close(unit_exx_debug) +!!$ call io_close(unit_memory_write) +!!$ call io_close(unit_timers_write) +!!$ ! +!!$ ! +!!$ end if +!!$ +!!$ if ( exx_debug ) then +!!$ call io_close(unit_eri_debug) +!!$ call io_close(unit_exx_debug) +!!$ end if +!!$ +!!$ end subroutine finalise_exx + ! + end module exx_module diff --git a/src/exx_poisson.f90 b/src/exx_poisson.f90 new file mode 100644 index 000000000..47344b0f0 --- /dev/null +++ b/src/exx_poisson.f90 @@ -0,0 +1,416 @@ +module exx_poisson + + use GenComms, only: cq_abort + use datatypes, only: double, double_cplx + !use exx_types, only: fftwrho3d, exx_debug + use fft_interface_module,only: fft3_exec_wrapper, fft3_init_wrapper + +contains + ! + ! + subroutine exx_scal_rho_3d(inode,extent,r_int,scheme,cutoff,omega,n_gauss, & + p_gauss,w_gauss,reckernel) + + use datatypes + use numbers, ONLY: twopi, pi, sqrt_pi, very_small + use numbers, ONLY: zero, one, two, four, three_halves + + implicit none + + ! << Passed variables >> + character(*), intent(in) :: scheme + integer, intent(in) :: extent + integer, intent(in) :: inode + real(double), intent(in) :: r_int + + real(double), intent(in) :: cutoff + real(double), intent(in) :: omega + + integer, intent(in) :: n_gauss + real(double), optional, intent(in) :: p_gauss(n_gauss) + real(double), optional, intent(in) :: w_gauss(n_gauss) + + complex(double), dimension(2*extent+1,2*extent+1,2*extent+1), intent(out) :: reckernel + + + ! << Local variables >> + real(double),dimension(3) :: G + real(double) :: charge_G + + real(double), parameter :: magic_number = 0.1864d0 ! 32/43 = nombre magic ! + + real(double) :: r_G, r_A, v_G, v_R, sphere, fftwnorm, tmp, alpha + real(double) :: rho_zero, Gkernel, Gkernel_zero, arg, factor, delta + real(double) :: max_, min_ + + integer :: gauss + integer :: nx, ny, nz, ngrid + integer :: x, y, z + integer :: i, j, k + + ngrid = 2*extent+1 + fftwnorm = sqrt(real(ngrid**3,double)) + + r_A = real(2,double)*r_int + r_G = zero + G = zero + + v_G = (twopi**3)*real(1,double)/(real(2,double)*r_int)**3 + v_R = (real(2,double)*r_int)**3 + sphere = ((twopi*real(1,double)/(real(2,double)*r_int))**3)*(1.0d0/6.0d0*pi) + + reckernel = zero + + poisson_scheme: select case(scheme) + case('default') + delta = zero + case('ewald') + delta = zero + case('pulay') + delta = zero + case('yukawa') + delta = omega + case('gauss') + delta = zero + case default + delta = zero + end select poisson_scheme + + grid_x_loop: do nx = -extent, extent + x = nx + extent + 1 + if (nx <= 0) then + G(1) = twopi*( real(nx+extent+delta,double))/r_A + else + G(1) = twopi*(-real(extent-nx+(one-delta),double))/r_A + end if + + grid_y_loop: do ny = -extent, extent + y = ny + extent + 1 + if (ny <= 0) then + G(2) = twopi*( real(ny+extent+delta,double))/r_A + else + G(2) = twopi*(-real(extent-ny+(one-delta),double))/r_A + end if + + grid_z_loop: do nz = -extent, extent + z = nz + extent + 1 + if (nz <= 0) then + G(3) = twopi*( real(nz+extent+delta,double))/r_A + else + G(3) = twopi*(-real(extent-nz+(one-delta),double))/r_A + end if + + r_G = sqrt(dot_product(G,G)) + + !if (scheme == 'yukawa') then + ! if (r_G > 0.1d0) then + ! delta = zero + ! end if + !end if + + if (r_G == zero) then + + !write(*,*) x, y, z + poisson_zero: select case(scheme) + case('default') + reckernel(x,y,z) = cmplx(0,0,double_cplx) + case('ewald') + reckernel(x,y,z) = cmplx(0,0,double_cplx) + case('pulay') + reckernel(x,y,z) = cmplx(cutoff**2/two,0,double_cplx) + case('yukawa') + reckernel(x,y,z) = cmplx(0,0,double_cplx) + case('gauss') + Gkernel_zero = zero + do gauss = 1, n_gauss + Gkernel_zero = Gkernel_zero + & + w_gauss(gauss)*sqrt_pi/(four*p_gauss(gauss)**three_halves) + end do + reckernel(x,y,z) = cmplx(Gkernel_zero,double_cplx) + case default + reckernel(x,y,z) = cmplx(zero,zero,double_cplx) + end select poisson_zero + else + poisson_xyz: select case(scheme) + case('default') + reckernel(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) + case('ewald') + reckernel(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) + case('pulay') + reckernel(x,y,z) = (one - cos(r_G*cutoff))/r_G**2 + case('yukawa') + reckernel(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) + case('gauss') + Gkernel = zero + arg = zero + factor = zero + + do gauss = 1, n_gauss + factor = w_gauss(gauss)*sqrt(pi)/(four*p_gauss(gauss)**three_halves) + arg = -(r_G/(two*sqrt(p_gauss(gauss))))**two + Gkernel = Gkernel + factor*exp(arg) + max_ = max(max_,arg) + min_ = min(min_,arg) + + end do + reckernel(x,y,z) = cmplx(Gkernel,zero,double_cplx) + case default + reckernel(x,y,z) = cmplx(one/r_G**2,zero,double_cplx) + end select poisson_xyz + end if + + end do grid_z_loop + end do grid_y_loop + end do grid_x_loop + + return + end subroutine exx_scal_rho_3d + ! + ! + ! + ! + subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& + alpha,omega,n_gauss,p_gauss,w_gauss,reckernel) + + use numbers, ONLY: zero, one, fourpi + use exx_types, ONLY: fftw3d ! FFTW + use exx_types, ONLY: kernel, isf_rho, isf_pot_ion ! ISF + use exx_types, ONLY: pulay_radius, ewald_rho, ewald_pot, ewald_charge + use exx_types, ONLY: tmr_std_exx_poisson + !use Poisson_Solver, only: PSolver + + implicit none + + ! << Input variables >> + integer, intent(in) :: inode + integer, intent(in) :: extent + real(double), intent(in) :: r_int + character(*), intent(in) :: poisson + + real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & + intent(in) :: rho + complex(double), dimension(2*extent+1,2*extent+1,2*extent+1),& + intent(in) :: reckernel + + character(*), intent(in) :: scheme + real(double), intent(in) :: alpha + real(double), intent(in) :: omega + integer, intent(in) :: n_gauss + real(double), dimension(n_gauss) :: p_gauss, w_gauss + + ! << Output variables >> + real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & + intent(out) :: potential + + ! << Local variables >> + integer :: ng, i, j, k + real(double) :: fftwnorm, normr + real(double) :: grid_spacing + real(double) :: r(3) + logical, parameter :: accumulate = .true. + + ! ... For Poisson/ISF real space FFT >> + real(kind=8) :: isf_eh, isf_exc, isf_vxc, isf_spacing + + ! This is required to keep this function thread safe. Previously fftwrho%arrayin would have been altered by each thread + complex(double), dimension(2*extent+1,2*extent+1,2*extent+1) :: fftwrho_arrayin + + ! ... Dummy variables >> + real(double), dimension(:,:,:), allocatable :: dum_pot_ion, dum_rho + + ng = 2*extent+1 + fftwnorm = sqrt(real(ng**3,double)) + grid_spacing = r_int/real(extent,double) + + !call start_timer(tmr_std_exx_poisson) + + potential = zero + + select case(poisson) + + case('fftw') + + ! setup[rho(r)] + fftwrho_arrayin = cmplx(rho,zero,double_cplx) + + ! FFT_F[rho(r)] => rho(G) + call fft3_exec_wrapper( fftwrho_arrayin, ng , +1 ) + + ! scale[rho_(G)] = 4pi*rho(G)/|G|^2 + fftwrho_arrayin = fourpi*fftwrho_arrayin*reckernel + + ! FFT_B[4pi*rho(G)/|G|^2] = V(r') + call fft3_exec_wrapper( fftwrho_arrayin, ng , -1 ) + + ! Normalization + potential = real(fftwrho_arrayin) / fftwnorm**2 + + case('isf') + ! + call cq_abort('EXX with ISF Poisson solver disabled') + ! + !isf_rho = rho + !isf_pot_ion = zero + ! + !call PSolver('F','G',0,1,ng,ng,ng,0,grid_spacing,grid_spacing,grid_spacing, & + ! isf_rho,kernel,isf_pot_ion,isf_eh,isf_exc,isf_vxc,zero,.false.,1) + !potential = isf_rho + ! + end select + + !call stop_timer(tmr_std_exx_poisson,accumulate) + + return + end subroutine exx_v_on_grid + ! + subroutine exx_ewald_charge(rho,extent,dv,charge) + + use numbers, ONLY: zero + + implicit none + + integer :: extent + real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & + intent(in) :: rho + real(double), intent(in) :: dv + real(double), intent(out) :: charge + integer :: i, j, k + + charge = zero + + do i = 1, 2*extent+1 + do j = 1, 2*extent+1 + do k = 1, 2*extent+1 + charge = charge + rho(k,j,i)*dv + end do + end do + end do + + return + end subroutine exx_ewald_charge + + subroutine exx_ewald_rho(gauss,extent,alpha,r_int) + + use numbers, ONLY: zero, one, two, three_halves + use numbers, ONLY: twopi, pi, three_halves + + implicit none + + integer, intent(in) :: extent + real(double), intent(inout) :: alpha + real(double), intent(in) :: r_int + real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & + intent(inout) :: gauss + + real(double) :: gnorm, dv, factor + real(double) :: grid_spacing + real(double) :: r(3) + + integer :: i, j, k + + grid_spacing = r_int/real(extent,double) + factor = (alpha/pi)**three_halves + !factor = one + dv = grid_spacing**3 + + gauss = zero + gnorm = zero + do i = -extent, extent + r(1) = real(i,double)*grid_spacing + do j = -extent, extent + r(2) = real(j,double)*grid_spacing + do k = -extent, extent + r(3) = real(k,double)*grid_spacing + + gauss(extent+k+1,extent+i+1,extent+j+1) = & + exp(-dot_product(r,r)*alpha) + gnorm = & + gnorm + gauss(extent+k+1,extent+j+1,extent+i+1)*dv + + end do + end do + end do + + gauss = gauss*factor + gnorm = gnorm*factor + + return + end subroutine exx_ewald_rho + + subroutine exx_ewald_pot(potential,extent,alpha,r_int) + + use numbers, ONLY: zero, one, two, twopi, pi + use functions, ONLY: erfc_cq + + implicit none + + integer, intent(in) :: extent + real(double), intent(inout) :: alpha + real(double), intent(in) :: r_int + real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & + intent(inout) :: potential + + real(double) :: arg, factor, dv + real(double) :: grid_spacing, r(3) + + integer :: i, j, k + + grid_spacing = r_int/real(extent,double) + dv = grid_spacing**3 + + potential = zero + do i = -extent, extent + r(1) = real(i,double)*grid_spacing + do j = -extent, extent + r(2) = real(j,double)*grid_spacing + do k = -extent, extent + r(3) = real(k,double)*grid_spacing + + if (i == 0 .and. j == 0 .and. k==0) then + potential(extent+k+1,extent+j+1,extent+i+1) = two*sqrt(alpha/pi) + else + arg = sqrt(dot_product(r,r))*sqrt(alpha) + factor = one/sqrt(dot_product(r,r)) + potential(extent+k+1,extent+j+1,extent+i+1) = (one - erfc_cq(arg))*factor + end if + + end do + end do + end do + + return + end subroutine exx_ewald_pot + +!!$ For ISF real-space Poisson solver +!!$ +!!$subroutine createBeylkin(p_gauss,w_gauss,r_int) +!!$ +!!$ use numbers, ONLY: zero, one, two, twopi, pi +!!$ +!!$ implicit none +!!$ +!!$ ! << Passed variables >> +!!$ real(double), intent(in) :: r_int +!!$ +!!$ ! << Local variables >> +!!$ integer, parameter :: n_gauss = 89 +!!$ real(double) :: ur_gauss,dr_gauss,acc_gauss +!!$ real(double) :: norm, vol, factor1, factor2 +!!$ real(double) :: p_gauss(n_gauss) +!!$ real(double) :: w_gauss(n_gauss) +!!$ +!!$ p_gauss = zero +!!$ w_gauss = zero +!!$ +!!$ vol = (real(2,double)*r_int)**3 +!!$ norm = sqrt(vol) +!!$ +!!$ factor1 = one/norm +!!$ factor2 = one/vol +!!$ +!!$ call gequad(n_gauss,p_gauss,w_gauss,ur_gauss,dr_gauss,acc_gauss) +!!$ +!!$ return +!!$ end subroutine createBeylkin + +end module exx_poisson diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 6cd668bfe..2b59e57b4 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -55,16 +55,15 @@ module exx_types ! end type fftw1d ! PAOs on grid - real(double), dimension(:,:,:,:), allocatable :: phi_i - real(double), dimension(:,:,:,:), allocatable :: phi_j - real(double), dimension(:,:,:,:), allocatable :: phi_k - real(double), dimension(:,:,:,:), allocatable :: phi_l + real(double), dimension(:,:,:,:), allocatable :: phi_i + real(double), dimension(:), allocatable, target :: phi_i_1d_buffer + real(double), dimension(:,:,:,:), allocatable :: phi_j + real(double), dimension(:,:,:,:), allocatable :: phi_k + real(double), dimension(:,:,:,:), allocatable :: phi_l ! Auxiliary densities and potentials - real(double), dimension(:,:,:,:,:), allocatable :: rho_kj - real(double), dimension(:,:,:,:,:), allocatable :: Ome_kj - real(double), dimension(:,:,:,:,:), allocatable :: vhf_kj - real(double), dimension(:,:,:,:), allocatable :: Phy_k + real(double), dimension(:), allocatable, target :: Ome_kj_1d_buffer + real(double), dimension(:,:,:,:), allocatable :: Phy_k ! Work matrix real(double), dimension(:,:,:), allocatable :: work_in_3d @@ -72,8 +71,11 @@ module exx_types ! For the Poisson equation/FFTW in reciprocal space type(fftw3d) :: fftwrho3d + type(fftw3d) :: fftwrho3d_filter complex(double), dimension(:,:,:), allocatable :: reckernel_3d + complex(double), dimension(:,:,:), allocatable :: reckernel_3d_filter + real(double), dimension(:,:,:), allocatable :: ewald_rho real(double), dimension(:,:,:), allocatable :: ewald_pot real(double) :: ewald_charge @@ -84,9 +86,12 @@ module exx_types real(double), dimension(:,:,:), allocatable :: isf_pot_ion real(double), pointer :: kernel(:) + ! Filter ERIs + real(double) :: exx_filter_thr + ! Poisson solver settings - character(100), parameter :: p_scheme_default = 'v(G=0)=0' - character(100) :: p_scheme + character(100), parameter :: exx_pscheme_default = 'v(G=0)=0' + character(100) :: exx_pscheme character(100) :: exx_psolver real(double) :: p_cutoff real(double) :: p_factor @@ -104,9 +109,8 @@ module exx_types integer :: isf_order real(double) :: edge, volume, screen - - ! Grid settings - integer :: extent + ! Grid settings + integer :: extent, exx_filter_extent integer :: ngrid real(double) :: r_int real(double) :: grid_spacing @@ -117,8 +121,8 @@ module exx_types type(cq_timer), save :: tmr_std_exx_write type(cq_timer), save :: tmr_std_exx_kernel type(cq_timer), save :: tmr_std_exx_fetch - type(cq_timer), save :: tmr_std_exx_fetch_K type(cq_timer), save :: tmr_std_exx_accumul + type(cq_timer), save :: tmr_std_exx_nsup type(cq_timer), save :: tmr_std_exx_matmult type(cq_timer), save :: tmr_std_exx_quadrat @@ -129,37 +133,57 @@ module exx_types type(cq_timer), save :: tmr_std_exx_evalpao type(cq_timer), save :: tmr_std_exx_evalgto type(cq_timer), save :: tmr_std_exx_splitpao + type(cq_timer), save :: tmr_std_exx_barrier + type(cq_timer), save :: tmr_std_exx_comms + real(double) :: exx_total_time + + + real(double) :: sum_eri_gto ! User settings integer :: exx_scheme ! 4center ERIs or 3center reduction integrals integer :: exx_mem ! reduced memory allocation - logical :: exx_phil ! on-the-fly or storage of phi_l - logical :: exx_phik ! on-the-fly or storage of phi_k logical :: exx_overlap ! compute overlap local boxes logical :: exx_alloc ! on-the-fly or global memory allocation - logical :: exx_cartesian ! cartesian or spherial representation for PAO + logical :: exx_cartesian ! cartesian or spherical calculation for PAO on grid logical :: exx_screen ! screening logical :: exx_screen_pao ! method for screening logical :: exx_gto ! testing - real(double) :: exx_cutoff ! cutoff for screening (experimental) + logical :: exx_gto_poisson ! testing + + logical :: exx_filter + logical :: exx_store_eris ! store ERIs at first exx call + !real(double) :: exx_cutoff ! cutoff for screening (experimental) real(double) :: exx_radius ! radius for integration - real(double) :: exx_hgrid ! radius for integration + real(double) :: exx_hgrid ! grid spacing for integration + character(len=20) :: exx_grid ! grid spacing selection ! For debuging/testing logical :: exx_debug - logical :: exx_Kij - logical :: exx_Kkl ! I/O integer :: unit_global_write integer :: unit_matrix_write - integer :: unit_output_write integer :: unit_timers_write integer :: unit_memory_write - integer :: unit_screen_write + integer :: unit_screen_write + integer :: unit_exx_debug + integer :: unit_eri_debug + integer :: unit_eri_filter_debug + character(len=20) :: file_exx_debug, file_exx_memory, file_exx_timers + character(len=20) :: file_eri_debug, file_eri_filter_debug !=================================================================<< + type store_eris + integer :: part + real(double), dimension(:), allocatable :: store_eris + logical, dimension(:), allocatable :: filter_eris + end type store_eris + + ! Electron repulsion integrals + type(store_eris), dimension(:), allocatable, target :: eris + type prim_atomic_data integer :: pr @@ -200,6 +224,11 @@ module exx_types real(double), dimension(3) :: xyz real(double) :: r real(double) :: d + ! + integer, dimension(:), allocatable :: l1 + integer, dimension(:), allocatable :: acz1 + integer, dimension(:), allocatable :: m1 + end type neigh_atomic_data end module exx_types diff --git a/src/force_module.f90 b/src/force_module.f90 index db60122d9..1a0534099 100644 --- a/src/force_module.f90 +++ b/src/force_module.f90 @@ -239,7 +239,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & screened_ion_force, screened_ion_stress use pseudopotential_data, only: non_local use GenComms, only: my_barrier, inode, ionode, & - cq_abort, gsum + cq_abort, gsum, cq_warn ! TM new pseudo use pseudopotential_common, only: pseudo_type, OLDPS, SIESTA, & STATE, ABINIT, core_correction, flag_neutral_atom_projector @@ -276,7 +276,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & use io_module, only: atom_output_threshold, return_prefix use input_module, only: leqi, io_close use io_module, only: atom_output_threshold, return_prefix - + use XC, only: flag_functional_type implicit none ! Passed variables @@ -524,6 +524,12 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & max_compt = 0 ! print in Conquest output + if (inode == ionode .and. write_forces .and. (iprint_MD + min_layer>=0 .and. ni_in_cell=0 .and. ni_in_cell4) write(io_lun,fmt='(10x,"Proc: ",i4," done pseudo")') inode - + ! + call my_barrier() + ! + ! If EXX with GTO open and read species' GTO files + if ( flag_exx .and. (exx_gto .or. exx_gto_poisson) ) then + ! + allocate(gto_file(n_species),STAT=stat) + if(stat /= 0) call cq_abort("Error allocating gto_file in read_and_write: ",n_species,stat) + allocate(gto(n_species),STAT=stat) + if(stat /= 0) call cq_abort ("Error allocating gto in read_and_write",stat) + ! + call read_gto_new(inode,ionode,n_species) + !call read_gto(inode,ionode,n_species) + ! + end if + ! ! Initialise group data for partitions and read in partitions and atoms call my_barrier() + ! def = ' ' atom_coord_file = fdf_string(80,'IO.Coordinates',def) if(leqi(def,atom_coord_file)) call cq_abort("No coordinate file specified: please set with IO.Coordinates") @@ -532,7 +560,7 @@ subroutine read_and_write(start, start_L, inode, ionode, & ! Set up various lengths, volumes, reciprocals etc. for convenient use call set_dimensions(inode, ionode,HNL_fac, non_local, n_species, & non_local_species, core_radius) - + ! ! write out some information on the run if (inode == ionode) & call write_info(titles, mu, vary_mu, HNL_fac, numprocs) @@ -769,10 +797,16 @@ end subroutine read_and_write !! Keywords for equilibration !! 2020/01/07 tsuyoshi !! Default setting of MakeInitialChargeFromK has been changed + !! 2020/12/14 lionel + !! EXX: added filtering option for EXX and cleaning + !! 2020/01/14 lionel + !! EXX: added GTO option !! 2022/10/28 15:56 lionel !! Added ASE output file setup ; default is F !! 2022/12/14 10:01 dave and tsuyoshi !! Update test for solution method (diagon vs ordern) following issue #47 + !! 2024/12/03 lionel + !! Added grid specification of EXX coarse/standard/fine !! TODO !! SOURCE !! @@ -825,7 +859,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_LmatrixReuse,flag_TmatrixReuse,flag_SkipEarlyDM,McWFreq, & restart_T,restart_X,flag_XLBOMD,flag_propagateX, & flag_propagateL,flag_dissipation,integratorXL, flag_FixCOM, & - flag_exx, exx_alpha, exx_scf, exx_scf_tol, exx_siter, & + flag_exx, exx_alpha, exx_scf, exx_scf_tol, exx_siter, exx_cutoff, & flag_out_wf,max_wf,out_wf,wf_self_con, flag_fire_qMD, & flag_write_DOS, flag_write_projected_DOS, & E_wf_min, E_wf_max, flag_wf_range_Ef, & @@ -841,7 +875,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& RadiusSupport, RadiusAtomf, RadiusMS, RadiusLD, & NonLocalFactor, InvSRange, & min_blip_sp, flag_buffer_old, AtomMove_buffer, & - r_dft_d2, r_exx + r_dft_d2, r_exx, r_exxs use block_module, only: in_block_x, in_block_y, in_block_z, & blocks_raster, blocks_hilbert use species_module, only: species_label, charge, mass, n_species, & @@ -912,10 +946,11 @@ subroutine read_input(start, start_L, titles, vary_mu,& use constraint_module, only: flag_RigidBonds,constraints,SHAKE_tol, & RATTLE_tol,maxiterSHAKE,maxiterRATTLE, & const_range,n_bond - use exx_types, only: exx_scheme, exx_mem, exx_overlap, exx_alloc, & - exx_cartesian, exx_radius, exx_hgrid, exx_psolver, & - exx_debug, exx_Kij, exx_Kkl, p_scheme - use multisiteSF_module, only: flag_MSSF_smear, MSSF_Smear_Type, & + use exx_types, only: exx_scheme, exx_mem, exx_overlap, exx_alloc, & + exx_cartesian, exx_radius, exx_grid, exx_hgrid, exx_psolver, ewald_alpha, & + exx_debug, exx_pscheme, exx_filter, exx_filter_thr, exx_filter_extent, & + exx_gto, exx_gto_poisson + use multisiteSF_module, only: flag_MSSF_smear, MSSF_Smear_Type, & MSSF_Smear_center, MSSF_Smear_shift, MSSF_Smear_width, & flag_LFD_ReadTVEC, LFD_TVEC_read, & LFD_kT, LFD_ChemP, flag_LFD_useChemPsub, & @@ -974,7 +1009,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! spin polarisation logical :: flag_spin_polarisation real(double) :: sum_elecN_spin - real(double) :: charge_tmp + real(double) :: charge_tmp, GridSpacing ! Set defaults vary_mu = .true. @@ -1159,7 +1194,12 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! ! ! Default to 50 Ha cutoff for grid - GridCutoff = fdf_double('Grid.GridCutoff',50.0_double) + GridSpacing = fdf_double('Grid.GridSpacing',zero) + if(GridSpacing>zero) then + GridCutoff = half*(pi/GridSpacing)*(pi/GridSpacing) + else + GridCutoff = fdf_double('Grid.GridCutoff',50.0_double) + end if ! Grid points n_grid_x = fdf_integer('Grid.PointsAlongX',0) n_grid_y = fdf_integer('Grid.PointsAlongY',0) @@ -1357,7 +1397,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& !maxnsf = 0 !max_rc = zero min_blip_sp = 1.0e8_double - flag_InitialAtomicSpin = .false. + flag_InitialAtomicSpin = .false. do i=1,n_species charge(i) = zero charge_up(i) = zero @@ -1378,13 +1418,15 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! do while(fdf_bline(bp,line)) ! While there are lines in the block if(fdf_block(species_label(i))) then !charge(i) = fdf_double ('Atom.ValenceCharge',zero) - charge_up(i) = fdf_double ('Atom.SpinNeUp',zero) - charge_dn(i) = fdf_double ('Atom.SpinNeDn',zero) - sum_elecN_spin = charge_up(i)+charge_dn(i) - if (abs(sum_elecN_spin)>RD_ERR) then - flag_InitialAtomicSpin = .true. - ! We will check that the sum of charge_up and charge_dn matches charge later - endif + if(flag_spin_polarisation) then + charge_up(i) = fdf_double ('Atom.SpinNeUp',zero) + charge_dn(i) = fdf_double ('Atom.SpinNeDn',zero) + sum_elecN_spin = charge_up(i)+charge_dn(i) + if (abs(sum_elecN_spin)>RD_ERR) then + flag_InitialAtomicSpin = .true. + ! We will check that the sum of charge_up and charge_dn matches charge later + endif + end if nsf_species(i) = fdf_integer('Atom.NumberOfSupports',0) RadiusSupport(i) = fdf_double ('Atom.SupportFunctionRange',zero) !RadiusAtomf(i) = RadiusSupport(i) ! = r_pao for (atomf=paof) or r_sf for (atomf==sf) @@ -1589,6 +1631,11 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_variable_cell = flag_opt_cell optcell_method = fdf_integer('AtomMove.OptCellMethod', 1) cell_constraint_flag = fdf_string(20,'AtomMove.OptCell.Constraint','none') + ! Warn user if applying constraints with OptCellMethod 3 + if(optcell_method==3.and.(.not.leqi(cell_constraint_flag,'none'))) then + call cq_warn(sub_name,"Cell constraints NOT applied for OptCellMethod 3") + cell_constraint_flag = 'none' + end if cell_en_tol = fdf_double('AtomMove.OptCell.EnTol',0.00001_double) ! It makes sense to use GPa here so I'm changing the default to 0.1GPa cell_stress_tol = fdf_double('AtomMove.StressTolerance',0.1_double) !005_double) @@ -1951,14 +1998,15 @@ subroutine read_input(start, start_L, titles, vary_mu,& !!$ if ( flag_functional_type == functional_hyb_pbe0 ) then flag_exx = .true. - exx_siter = fdf_integer('EXX.StartAfterIter', 1 ) + exx_siter = fdf_integer('EXX.StartAfterIter', 2 ) exx_scf = fdf_integer('EXX.MethodSCF', 0 ) - r_exx = fdf_double ('EXX.Krange' , zero ) + r_exx = fdf_double ('EXX.Xrange' , zero ) + r_exxs = fdf_double ('EXX.SXrange' , zero ) ! else if ( flag_functional_type == functional_hartree_fock ) then flag_exx = .true. exx_scf = fdf_integer('EXX.MethodSCF', 0) - r_exx = fdf_double ('EXX.Krange', zero) + r_exx = fdf_double ('EXX.Xrange', zero) ! else ! don't touch we need it because matX is setup in set_dimensions @@ -1985,20 +2033,32 @@ subroutine read_input(start, start_L, titles, vary_mu,& end if ! To control accuracy during scf exx_scf_tol = sc_tolerance - ! Grid spacing for PAO discretisation in EXX + ! + exx_gto = fdf_boolean('EXX.GTO', .false.) + exx_gto_poisson= fdf_boolean('EXX.GTOPoisson', .false.) + exx_grid = fdf_string (20,'EXX.Grid','standard') exx_hgrid = fdf_double ('EXX.GridSpacing',zero) - exx_radius = fdf_double ('EXX.IntegRadius',0.00_double) - ! debug mode - exx_Kij = .true. - exx_Kkl = .true. - exx_cartesian = .true. - exx_overlap = .true. - exx_alloc = .false. - exx_psolver = 'fftw' - p_scheme = 'pulay' - exx_scheme = 1 - exx_mem = 1 - exx_debug = .false. + exx_radius = fdf_double ('EXX.IntegRadius',zero) + exx_scheme = fdf_integer('EXX.Scheme', 1 ) + exx_debug = fdf_boolean('EXX.Debug', .false. ) + exx_overlap= fdf_boolean('EXX.Overlap',.true. ) + ! + exx_filter = fdf_boolean('EXX.Filter', .false. ) + exx_filter_extent = fdf_integer('EXX.FilterGrid', 2 ) + exx_filter_thr = fdf_double('EXX.FilterThreshold', 1.0e-10_double ) + exx_cutoff = fdf_double('EXX.Cutoff', 100.0_double ) + ! + exx_cartesian = fdf_boolean('EXX.PAOCartesian', .true.) + exx_alloc = fdf_boolean('EXX.DynamicAllocation',.true.) + exx_psolver = fdf_string (20,'EXX.PoissonSolver', 'fftw') + + if(exx_psolver == 'fftw') then + exx_pscheme = fdf_string (20,'EXX.FFTWSolver','ewald') + if(exx_pscheme == 'ewald') then + ewald_alpha = fdf_double('EXX.FFTWEwaldAlpha',3.0_double) + end if + end if + !exx_mem = 1 end if !!$ !!$ @@ -3010,8 +3070,8 @@ subroutine readDiagInfo ! Local variables character(len=80) :: sub_name = "readDiagInfo" type(cq_timer) :: backtrace_timer - integer :: stat, i, j, k, nk_st, nkp_lines - real(double) :: a, sum, dkx, dky, dkz + integer :: stat, i, j, k, nk_st, nkp_lines, nblocks + real(double) :: a, sum, dkx, dky, dkz, dk integer :: proc_per_group logical :: ms_is_prime @@ -3097,14 +3157,25 @@ subroutine readDiagInfo ! padH or not :temporary? flag_padH = fdf_boolean('Diag.PaddingHmatrix',.true.) - if(fdf_defined('Diag.BlockSizeR')) then + if(flag_padH) then + ! default block size is 32 (we may change this value in the future) + block_size_r = fdf_integer('Diag.BlockSizeR',32) + block_size_c = fdf_integer('Diag.BlockSizeC',block_size_r) + if(block_size_c .ne. block_size_r) then + call cq_warn(sub_name,'PaddingHmatrix: block_size_c needs to be block_size_r') + block_size_c = block_size_r + endif + nblocks = ceiling((real(matrix_size,double)-RD_ERR)/block_size_r) + if(nblocks < proc_rows .or. nblocks < proc_cols) then + call cq_warn(sub_name,'PaddingHmatrix is forced to be false') + flag_padH = .false. + endif + endif + + if(.not.flag_padH) then + if(fdf_defined('Diag.BlockSizeR')) then block_size_r = fdf_integer('Diag.BlockSizeR',1) block_size_c = fdf_integer('Diag.BlockSizeC',1) - if(flag_padH) then - if(block_size_c .ne. block_size_r) & - call cq_abort('PaddingHmatrix: block_size_c needs to be block_size_r') - block_size_c = block_size_r - else a = real(matrix_size)/real(block_size_r) if(a - real(floor(a))>1e-8_double) & call cq_abort('block_size_r not a factor of matrix size ! ',& @@ -3113,12 +3184,12 @@ subroutine readDiagInfo if(a - real(floor(a))>1e-8_double) & call cq_abort('block_size_c not a factor of matrix size ! ',& matrix_size, block_size_c) - endif - else if ( ms_is_prime ) then + else if ( ms_is_prime ) then block_size_r = 1 block_size_c = block_size_r + call cq_warn(sub_name,'Use of PaddingHmatrix is recommended.') call cq_warn(sub_name,'prime: set block_size_c = block_size_r = 1 ') - else + else ! done = .false. block_size_r = matrix_size/max(proc_rows,proc_cols)+1 do while(.NOT.done) @@ -3134,7 +3205,9 @@ subroutine readDiagInfo end if end if block_size_c = block_size_r - end if + end if + endif ! flag_padH is False + if(iprint_init>1.AND.inode==ionode) then write(io_lun,2) block_size_r, block_size_c write(io_lun,3) proc_rows, proc_cols @@ -3261,7 +3334,7 @@ subroutine readDiagInfo call fdf_endblock wtk = wtk/sum else ! Force gamma point dependence - if(inode==ionode) write(io_lun,fmt='(4x,"Default k-point sampling of Gamma point only")') + if(inode==ionode) write(io_lun,fmt='(/4x,"Default k-point sampling of Gamma point only")') nkp = 1 kk(1,1) = zero kk(2,1) = zero @@ -3281,11 +3354,18 @@ subroutine readDiagInfo ! Read Monkhorst-Pack mesh coefficients ! Default is Gamma point only if(iprint_init>1.AND.inode==ionode) & - write(io_lun,fmt='(/8x,"Reading Monkhorst-Pack Kpoint mesh"//)') + write(io_lun,fmt='(/8x,"Using Monkhorst-Pack Kpoint mesh"//)') flag_gamma = fdf_boolean('Diag.GammaCentred',.false.) - mp(1) = fdf_integer('Diag.MPMeshX',1) - mp(2) = fdf_integer('Diag.MPMeshY',1) - mp(3) = fdf_integer('Diag.MPMeshZ',1) + dk = fdf_double('Diag.dk',zero) + if(dk>zero) then + mp(1) = ceiling(two*pi/(dk*rcellx)) + mp(2) = ceiling(two*pi/(dk*rcelly)) + mp(3) = ceiling(two*pi/(dk*rcellz)) + else + mp(1) = fdf_integer('Diag.MPMeshX',1) + mp(2) = fdf_integer('Diag.MPMeshY',1) + mp(3) = fdf_integer('Diag.MPMeshZ',1) + end if if(iprint_init>0.AND.inode==ionode) then if(flag_gamma) then write (io_lun,fmt='(/8x,a, i3," x ",i3," x ",i3," gamma-centred")') & @@ -3300,7 +3380,7 @@ subroutine readDiagInfo else suffix = " " end if - write (io_lun,fmt='(4x,"Using a MP mesh for k-points: ", i3," x ",i3," x ",i3,a2)') & + write (io_lun,fmt='(/4x,"Using a MP mesh for k-points: ", i3," x ",i3," x ",i3,a2)') & (mp(i), i=1,3), suffix end if if (mp(1) <= 0 .OR. mp(2) <= 0 .OR. mp(3) <= 0) & diff --git a/src/initialisation_module.f90 b/src/initialisation_module.f90 index bf13962fa..6ede3b9b9 100644 --- a/src/initialisation_module.f90 +++ b/src/initialisation_module.f90 @@ -109,8 +109,10 @@ module initialisation !! Changes to new XC interface !! 2019/12/26 tsuyoshi !! Removed flag_no_atomic_densities + !! 2020/12/13 lionel + !! Added EXX initialise and finalise !! 2022/06/09 08:35 dave - !! Changed name of D2 set-up routine, added only to module use + !! Changed name of D2 set-up routine, added only to module usep !! SOURCE !! subroutine initialise(vary_mu, fixed_potential, mu, total_energy) @@ -122,7 +124,8 @@ subroutine initialise(vary_mu, fixed_potential, mu, total_energy) flag_only_dispersion, flag_neutral_atom, & flag_atomic_stress, flag_heat_flux, & flag_full_stress, area_moveatoms, & - atomic_stress, non_atomic_stress, min_layer + atomic_stress, non_atomic_stress, & + min_layer, flag_self_consistent use GenComms, only: inode, ionode, my_barrier, end_comms, & cq_abort use initial_read, only: read_and_write @@ -133,7 +136,7 @@ subroutine initialise(vary_mu, fixed_potential, mu, total_energy) use cover_module, only: make_cs, D2_CS use dimens, only: r_dft_d2 use DFT_D2, only: set_para_D2, dispersion_D2 - use pseudo_tm_module, only: make_neutral_atom + use pseudo_tm_module, only: make_neutral_atom use angular_coeff_routines, only: set_fact use maxima_module, only: lmax_ps, lmax_pao use XC, only: init_xc diff --git a/src/io_module.f90 b/src/io_module.f90 index 3f4854a34..83008c3eb 100644 --- a/src/io_module.f90 +++ b/src/io_module.f90 @@ -2870,10 +2870,11 @@ end subroutine write_xsf !! CREATION DATE !! 2021/10/18 !! MODIFICATION HISTORY - !! + !! 2024/11/04 Augustin Lu + !! Add stress tensor !! SOURCE !! - subroutine write_extxyz(filename, energy0, atom_force) + subroutine write_extxyz(filename, energy0, atom_force, stress_tensor) use datatypes use timer_module @@ -2889,6 +2890,7 @@ subroutine write_extxyz(filename, energy0, atom_force) character(len=*) :: filename real(double) :: energy0 real(double), dimension(3,ni_in_cell) :: atom_force + real(double), dimension(3,3) :: stress_tensor ! Local variables integer :: lun, i, j, title_length @@ -2896,7 +2898,9 @@ subroutine write_extxyz(filename, energy0, atom_force) character(len=432) :: comment character(len=45) :: vec_a, vec_b, vec_c, energy_str character(len=80) :: titles_xyz - real(double) :: for_conv_loc, en_conv_loc, dist_conv_loc + character(len=135) :: stress_str + + real(double) :: for_conv_loc, en_conv_loc, dist_conv_loc, volume if(inode==ionode) then if (iprint_init>2) write(io_lun, & @@ -2930,6 +2934,21 @@ subroutine write_extxyz(filename, energy0, atom_force) comment=TRIM(comment)//' Properties=species:S:1:pos:R:3:forces:R:3 potential_energy=' write(energy_str,'(f0.8)') energy0 * en_conv_loc comment = TRIM(comment)//TRIM(energy_str)//' pbc="T T T" ' + + volume = r_super_x*r_super_y*r_super_z*BohrToAng**3 + + ! Convert each row to string + write(stress_str(1:45), '(3f15.8)') stress_tensor(1,1)*HaToeV/volume,& + stress_tensor(1,2)*HaToeV/volume,& + stress_tensor(1,3)*HaToeV/volume + write(stress_str(46:90), '(3f15.8)') stress_tensor(2,1)*HaToeV/volume,& + stress_tensor(2,2)*HaToeV/volume,& + stress_tensor(2,3)*HaToeV/volume + write(stress_str(91:135), '(3f15.8)') stress_tensor(3,1)*HaToeV/volume,& + stress_tensor(3,2)*HaToeV/volume,& + stress_tensor(3,3)*HaToeV/volume + comment = TRIM(comment)//' stress=" '//TRIM(stress_str)//'" ' + write(lun,'(a)') TRIM(comment) do i=1,ni_in_cell @@ -3267,7 +3286,7 @@ subroutine print_atomic_positions integer :: i if(inode==ionode) then - write(io_lun,fmt='(/6x,"Simulation cell dimensions: ",f10.4,a3," x ",f10.4,a3," x ",f10.4,a3)') & + write(io_lun,fmt='(/4x,"Simulation cell dimensions: ",f10.4,a3," x ",f10.4,a3," x ",f10.4,a3)') & r_super_x*dist_conv, d_units(dist_units), r_super_y*dist_conv, d_units(dist_units), & r_super_z*dist_conv, d_units(dist_units) if(flag_coords_xyz) then @@ -3378,6 +3397,9 @@ end subroutine write_velocity !! MODIFICATION HISTORY !! 2011/10/20 09:59 dave !! Syntax correction for rewind + !! 2024/05/21 TM + !! Ordering has been changed from partition labeling to the globa one (in coordinate file) + !! I assume the passed array will be changed from ion_velocity -> atom_vel !! SOURCE !! subroutine read_velocity(velocity, filename) @@ -3392,24 +3414,15 @@ subroutine read_velocity(velocity, filename) character(len=50),intent(in) :: filename ! Local variables - integer :: id_global, ni , ni2, id_tmp - integer :: lun + integer :: ni, id_tmp, lun if(inode == ionode) then - if(iprint_init>2) write(io_lun,'(10x,a40,a20)') 'Entering read_velocity; reading ', filename + if(iprint_init>2) write(io_lun,'(10x,a40,a20)') 'Entering NEW read_velocity; reading ', filename call io_assign(lun) open(unit=lun,file=filename) rewind(unit=lun) - do id_global=1,ni_in_cell - ni=id_glob_inv(id_global) - if(id_glob(ni) /= id_global) & - call cq_abort(' ERROR in global labelling ',id_global,id_glob(ni)) - read(lun,101) id_tmp, ni2, velocity(1:3, ni) - if(ni2 /= ni) write(io_lun,fmt='(4x,a,i6,a,i6,a,i6)') & - ' Order of atom has changed for global id (file_labelling) = ',id_global, & - ' : corresponding labelling (NOprt labelling) used to be ',ni2,& - ' : but now it is ',ni -101 format(2i8,3e20.12) + do ni=1,ni_in_cell + read(lun,*) id_tmp, velocity(1:3, ni) enddo call io_close(lun) endif ! (inode == ionode) then diff --git a/src/matrix_comms_module.f90 b/src/matrix_comms_module.f90 index 2f0b28384..736ba709a 100644 --- a/src/matrix_comms_module.f90 +++ b/src/matrix_comms_module.f90 @@ -75,10 +75,10 @@ subroutine end_part_comms(myid,n_cont, & ! Passed variables integer :: myid integer :: n_cont,ncover_yz,ncoverz - integer(integ) :: nbnab_rem(:) - integer(integ) :: ibind_rem(:) - integer(integ) :: ibpart_rem(:) - integer(integ) :: npxyz_rem(:) + integer(integ), intent(in) :: nbnab_rem(:) + integer(integ), intent(in) :: ibind_rem(:) + integer(integ), intent(in) :: npxyz_rem(:) + integer(integ), intent(out) :: ibpart_rem(:) ! Local variables integer :: noff,ierr,ni,k, len1, len2 diff --git a/src/matrix_module.f90 b/src/matrix_module.f90 index 7e9def8ea..79a3002e4 100644 --- a/src/matrix_module.f90 +++ b/src/matrix_module.f90 @@ -121,16 +121,16 @@ module matrix_module type matrix_halo integer :: np_in_halo ! Partns in halo integer :: ni_in_halo ! Atoms in halo - integer,pointer :: nh_part(:) ! No of halo atoms in halo part - integer,pointer :: j_beg(:) ! accumulator of nh_part - integer,pointer :: lab_hcell(:) ! sim cell part (CC) = halo part - integer,pointer :: lab_hcover(:) ! CS part (CC) = halo part - integer,pointer :: j_seq(:) ! Part seq of halo atom - integer,pointer :: i_h2d(:) ! halo->neigh trans for halo atom - integer,pointer :: i_halo(:) ! halo seq of atom in CS - integer,pointer :: i_hbeg(:) ! Where CS part starts in i_halo - integer,pointer :: ndimi(:) - integer,pointer :: ndimj(:) + integer,allocatable :: nh_part(:) ! No of halo atoms in halo part + integer,allocatable :: j_beg(:) ! accumulator of nh_part + integer,allocatable :: lab_hcell(:) ! sim cell part (CC) = halo part + integer,allocatable :: lab_hcover(:) ! CS part (CC) = halo part + integer,allocatable :: j_seq(:) ! Part seq of halo atom + integer,allocatable :: i_h2d(:) ! halo->neigh trans for halo atom + integer,allocatable :: i_halo(:) ! halo seq of atom in CS + integer,allocatable :: i_hbeg(:) ! Where CS part starts in i_halo + integer,allocatable :: ndimi(:) + integer,allocatable :: ndimj(:) ! This type's values for maxima integer :: mx_part,mx_halo end type matrix_halo diff --git a/src/md_misc_module.f90 b/src/md_misc_module.f90 index 3cb524d4c..501127b4d 100644 --- a/src/md_misc_module.f90 +++ b/src/md_misc_module.f90 @@ -137,20 +137,24 @@ subroutine init_md(baro, thermo, mdl, md_ndof, nequil, second_call) ! unified md checkpoint file easier - zamaan ion_velocity = zero if (flag_read_velocity) then - call read_velocity(ion_velocity, file_velocity) + !call read_velocity(ion_velocity, file_velocity) + call read_velocity(atom_vels, file_velocity) + do i=1,ni_in_cell + ion_velocity(1,i) = atom_vels(1,id_glob(i)) + ion_velocity(2,i) = atom_vels(2,id_glob(i)) + ion_velocity(3,i) = atom_vels(3,id_glob(i)) + end do else if(temp_ion > RD_ERR) then call init_velocity(ni_in_cell, temp_ion, ion_velocity, ion_ke) end if + ! atom_vels : 2020/Jul/30 -> 2024/May/21 + do i=1,ni_in_cell + atom_vels(1,id_glob(i)) = ion_velocity(1,i) + atom_vels(2,id_glob(i)) = ion_velocity(2,i) + atom_vels(3,id_glob(i)) = ion_velocity(3,i) + end do end if - - ! atom_vels : 2020/Jul/30 - do i=1,ni_in_cell - atom_vels(1,id_glob(i)) = ion_velocity(1,i) - atom_vels(2,id_glob(i)) = ion_velocity(2,i) - atom_vels(3,id_glob(i)) = ion_velocity(3,i) - end do - end if if(leqi(md_thermo_type,'svr').AND.md_tau_T mx_matrices) & call cq_abort("Matrix error in matrix_sum: ", & matrix_index(B), B) - call scal(mat_p(A)%length, alpha, mat_p(A)%matrix, 1) call matrix_add(alpha, mat_p(A)%matrix, mat_p(A)%length, & mat(:,matrix_index(A)), beta, mat_p(B)%matrix, & mat_p(B)%length, mat(:,matrix_index(B)), & @@ -2761,6 +2766,8 @@ end subroutine matrix_scale !! Changed MPI_allreduce to gsum !! 2008/05/22 ast !! Added timers + !! 2024/05/27 nakata + !! bugfix: corrected sf to sf1 for loc to check overflow !! SOURCE !! real(double) function matrix_trace(A) @@ -2788,7 +2795,7 @@ real(double) function matrix_trace(A) do i = 1, bundle%nm_nodgroup(np) ! Loop over atoms in partition iprim = iprim + 1 sf1 = mat(np,Ah)%ndimi(i) - loc = (sf - 1) * sf1 + sf - 1 + mat(np,Ah)%onsite(i) + loc = (sf1 - 1) * sf1 + sf1 - 1 + mat(np,Ah)%onsite(i) if (loc > mat_p(A)%length) & call cq_abort("Overflow error in trace: ", & loc, mat_p(A)%length) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index ecf9fa338..93926c477 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -135,8 +135,6 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & lenc, debug) use datatypes use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle use numbers, only: zero, one implicit none @@ -159,116 +157,79 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: bndim2(:) ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array - integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg + integer :: i,j,k, k_in_halo, k_in_part + integer :: nbkbeg, nabeg, naend, i_in_prim, icad, ncbeg, ncend + integer :: tcbeg, tcend + integer :: nb_nd_kbeg integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen + real(double), allocatable, dimension(:,:) :: tempc + integer :: maxnd1, maxnd2, maxnd3, maxlen + integer :: nbbeg, nbend, tbend external :: dgemm ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) + integer :: n1, n2, ncaddr - ! Allocate tempa, tempb, tempc to largest possible size outside the loop + ! Allocate tempc to largest possible size outside the loop maxnd1 = maxval(ahalo%ndimi) maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 - allocate(tempa(maxnd1,maxnd3), tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) - tempa = zero - tempb = zero - tempc = zero + allocate(tempc(maxnd1,maxlen)) + ! When the beta argument to dgemm is zero, C does not need to be set. See + ! https://netlib.org/lapack/explore-html/d7/d2b/dgemm_8f_source.html + ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - ! if (PRESENT(debug)) write (21+debug,*) 'Details1: ', k, nb_nd_kbeg - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do -!$omp do schedule(runtime) + + call precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & + nd3, nbkbeg, k_in_halo, k_in_part, nb_nd_kbeg, & + k, kpart, k_off, ahalo, chalo, at, & + ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) + + ! Compute indices to B for dgemm call + nd2 = bndim2(nbkbeg + nbnab(k_in_part)) + nbbeg = nd2_vector(1) + nbend = nd2_vector(nbnab(k_in_part)) + nd3 * nd2 - 1 + tbend = nd2_array(nbnab(k_in_part)) + nd2 - 1 + ! Loop over primary-set A-neighbours of k - do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - do n1 = 1, nd1 - naaddr = nabeg + nd3 * (n1 - 1) - do n3 = 1, nd3 - tempa(n1,n3) = a(naaddr+n3-1) - end do - end do + !$omp do schedule(runtime) + ANeighbours: do i = 1, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 1) icad = (i_in_prim - 1) * chalo%ni_in_halo - sofar = 0 - ! Loop over B-neighbours of atom k - do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - ! if (present(debug)) & - ! write (21+debug,*) 'Details2: ', j, nd2, & - ! (nabeg-1)/(nd1*nd3), & - ! (ncbeg-1)/(nd1*nd2), & - ! (nbbeg-1)/(nd2*nd3) -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - end do - sofar = sofar + nd2 - end if - end if ! End of if (j_in_halo /= 0) - end do ! End of j = 1, nbnab - if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd1, sofar, nd3, one, tempa, & - maxnd1, tempb, maxnd3, zero, tempc, maxnd1) - end if - sofar = 0 - ! Loop over B-neighbours of atom k - do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - do n2 = 1, nd2 - ncaddr = ncbeg + nd1 * (n2 - 1) + + ! Compute indices to A for dgemm call + nd1 = ahalo%ndimi(i_in_prim) + nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) + naend = nabeg + (nd1 * nd3 - 1) + + ! Compute A*B using and store the result in tempc + call dgemm('t', 'n', nd1, tbend, nd3, one, A(nabeg:naend), & + nd3, B(nbbeg:nbend), nd3, zero, tempc, maxnd1) + + ! Copy result back from tempc and add to C + copy_c: do j = 1, nbnab(k_in_part) + if (jbnab2ch(j) /= 0) then + ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) + if (ncbeg /= 0) then + nd2 = bndim2(nbkbeg+j) + tcbeg = nd2_array(j) + tcend = tcbeg + nd2 - 1 + do n2 = tcbeg, tcend do n1 = 1, nd1 - c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) + ncaddr = ncbeg + (n2 - tcbeg) * nd1 + n1 - 1 + c(ncaddr) = c(ncaddr) + tempc(n1,n2) end do end do - sofar = sofar + nd2 end if end if - end do ! end of j = 1, nbnab(k_in_part) - end do ! end of i = 1, at%n_hnab -!$omp end do + end do copy_c + + end do ANeighbours + !$omp end do end do ! end of k = 1, nahpart - deallocate(tempa, tempb, tempc) + deallocate(tempc) return end subroutine m_kern_max !!***** @@ -377,8 +338,6 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & lenc) use datatypes use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle use numbers, only: one, zero implicit none @@ -401,93 +360,150 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: bndim2(:) ! Local variables integer :: jbnab2ch(mx_absb) - integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg + integer :: i,j,k, k_in_halo, k_in_part, nbkbeg + integer :: nabeg, i_in_prim, icad, nbbeg, ncbeg + integer :: n2, nbaddr, ncaddr + integer :: n2beg, n2end + integer :: nb_nd_kbeg integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen + integer :: maxlen, maxnd1, maxnd2, maxnd3 real(double), allocatable, dimension(:,:) :: tempb, tempc external :: dgemm ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) + + integer :: sofar maxnd1 = maxval(ahalo%ndimi) maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) - tempb = zero - tempc = zero ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do -!$omp do schedule(runtime) + + call precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & + nd3, nbkbeg, k_in_halo, k_in_part, nb_nd_kbeg, & + k, kpart, k_off, ahalo, chalo, at, & + ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) + ! Loop over primary-set A-neighbours of k + !$omp do schedule(runtime) do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) icad = (i_in_prim-1) * chalo%ni_in_halo + nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) sofar = 0 ! Loop over B-neighbours of atom k + do j = 1, nbnab(k_in_part) - ! nbbeg = nbkbeg + j - 1 - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ! nd2 = chalo%ndimj(j_in_halo) - ncbeg = chalo%i_h2d(icad+j_in_halo) + if (jbnab2ch(j) /= 0) then + ncbeg = chalo%i_h2d(icad + jbnab2ch(j)) if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks -!DIR$ NOPATTERN + nd2 = bndim2(nbkbeg + j) + nbbeg = nd2_vector(j) + + ! Vectorized version of temporary copies. Intel ifort compiler 2021.6 + ! on myriad + ! compiles the memory copies into AVX2 instructions, but efficiency + ! is poor in the test cases I tried because nd1 and nd3 are small. + ! Tuomas Koskela (ARC) 21 Mar 2024 eCSE08 project + ! nbend = nbbeg + nd3 * nd2 - 1 + ! ncend = ncbeg + nd1 * nd2 - 1 + ! n2beg = sofar + 1 + ! n2end = sofar + nd2 + ! tempb(1:nd3, n2beg:n2end) = reshape(b(nbbeg:nbend), [nd3, nd2], order=[1,2]) + ! tempc(n2beg:n2end, 1:nd1) = reshape(c(ncbeg:ncend), [nd2, nd1], order=[2,1]) + do n2 = 1, nd2 nbaddr = nbbeg + nd3 * (n2 - 1) ncaddr = ncbeg + nd1 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - do n1 = 1, nd1 - tempc(sofar+n2,n1) = c(ncaddr+n1-1) - end do + tempb(1:nd3,sofar+n2) = b(nbaddr:nbaddr+nd3-1) + tempc(sofar+n2,1:nd1) = c(ncaddr:ncaddr+nd1-1) end do + sofar = sofar + nd2 + end if end if end do + if (sofar > 0) then ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & - maxnd3, tempc, maxlen, one, a(nabeg:), nd3) + maxnd3, tempc, maxlen, one, a(nabeg:), nd3) end if + end do -!$omp end do + !$omp end do end do deallocate(tempb, tempc) return end subroutine m_kern_min !!***** -end module multiply_kernel + ! Precompute indices for parallel loop. These indices are starting indices + ! of slices to A, B and C. The ending indices are computed on the fly. + ! nd1_vector accumulates steps of size nd3 * ahalo%ndimi. This is used for indexing + ! the 1d vector storing the A matrix + ! nd2_vector accumulates steps of size nd3 * nd2. This is used for indexing + ! 1d vectors storing the B and C matrices + ! nd2_array accumulates steps of size nd2. This is used for indexing the + ! 2d arrays storing the B and C matrices + subroutine precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & + nd3, nbkbeg, k_in_halo, k_in_part, nb_nd_kbeg, & + k, kpart, k_off, ahalo, chalo, at, & + ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) + + use datatypes + use matrix_module, only: matrix_halo, matrix_trans + integer, intent(out) :: jbnab2ch(:), nd1_vector(:), nd2_vector(:), nd2_array(:) + integer, intent(out) :: nd3, nbkbeg, k_in_halo, nb_nd_kbeg + integer, intent(in) :: k, kpart, k_off + integer(integ), intent(in) :: ib_nd_acc(:) + integer(integ), intent(in) :: ibaddr(:) + integer(integ), intent(in) :: nbnab(:) + integer(integ), intent(in) :: ibpart(:) + integer(integ), intent(in) :: ibseq(:) + integer(integ), intent(in) :: bndim2(:) + type(matrix_halo), intent(in) :: ahalo, chalo + type(matrix_trans), intent(in) :: at + + integer :: i, j, nd2_prev, i_in_prim_prev + + ! Indices that depend on k + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) - 1 + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + + nd1_vector(1) = 0 + nd2_vector(1) = nb_nd_kbeg + nd2_array(1) = 1 + + do i = 2, at%n_hnab(k_in_halo) + i_in_prim_prev = at%i_prim(at%i_beg(k_in_halo) + i - 2) + nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim_prev) + end do + + ! transcription of j from partition to C-halo labelling + do j = 1, nbnab(k_in_part) + ! Also precompute jbnab2ch to be used later in the parallel loop. + jpart = ibpart(nbkbeg + j) + k_off + jseq = ibseq(nbkbeg + j) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) + + if (j .gt. 1) then + nd2_prev = bndim2(nbkbeg + j - 1) + nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2_prev + nd2_array(j) = nd2_array(j - 1) + nd2_prev + end if + + end do + + end subroutine precompute_indices + +end module multiply_kernel diff --git a/src/multiply_module.f90 b/src/multiply_module.f90 index f50098e27..c8283131b 100644 --- a/src/multiply_module.f90 +++ b/src/multiply_module.f90 @@ -151,14 +151,14 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) integer(integ),allocatable :: ibpart_rem(:) real(double),allocatable :: b_rem(:) ! Remote variables which will point to part_array - integer(integ),pointer :: nbnab_rem(:) - integer(integ),pointer :: ibseq_rem(:) - integer(integ),pointer :: ibind_rem(:) - integer(integ),pointer :: ib_nd_acc_rem(:) - integer(integ),pointer :: npxyz_rem(:) - integer(integ),pointer :: ibndimj_rem(:) + integer(integ) :: nbnab_rem_beg, nbnab_rem_end + integer(integ) :: ibseq_rem_beg, ibseq_rem_end + integer(integ) :: ibind_rem_beg, ibind_rem_end + integer(integ) :: ib_nd_acc_rem_beg, ib_nd_acc_rem_end + integer(integ) :: npxyz_rem_beg, npxyz_rem_end + integer(integ) :: ibndimj_rem_beg, ibndimj_rem_end ! Arrays for remote variables to point to - integer, target :: part_array(3*a_b_c%parts%mx_mem_grp+ & + integer :: part_array(3*a_b_c%parts%mx_mem_grp+ & 5*a_b_c%parts%mx_mem_grp*a_b_c%bmat(1)%mx_abs) integer, dimension(:), allocatable :: nreqs integer :: offset,sends,i,j @@ -220,7 +220,7 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) icall=1 ind_part = a_b_c%ahalo%lab_hcell(kpart) new_partition = .true. - + ! Check if this is a periodic image of the previous partition if(kpart>1) then if(ind_part.eq.a_b_c%ahalo%lab_hcell(kpart-1)) then @@ -247,43 +247,58 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) mx_msg_per_part,a_b_c%parts,a_b_c%prim,a_b_c%gcs,(recv_part(nnode)-1)*2) ! Now point the _rem variables at the appropriate parts of ! the array where we will receive the data - offset = 0 - nbnab_rem => part_array(offset+1:offset+n_cont) - offset = offset+n_cont - ibind_rem => part_array(offset+1:offset+n_cont) - offset = offset+n_cont - ib_nd_acc_rem => part_array(offset+1:offset+n_cont) - offset = offset+n_cont - ibseq_rem => part_array(offset+1:offset+ilen2) - offset = offset+ilen2 - npxyz_rem => part_array(offset+1:offset+3*ilen2) - offset = offset+3*ilen2 - ibndimj_rem => part_array(offset+1:offset+ilen2) - if(offset+ilen2>3*a_b_c%parts%mx_mem_grp+ & + nbnab_rem_beg = 1 + nbnab_rem_end = n_cont + ibind_rem_beg = nbnab_rem_end + 1 + ibind_rem_end = nbnab_rem_end + n_cont + ib_nd_acc_rem_beg = ibind_rem_end + 1 + ib_nd_acc_rem_end = ibind_rem_end + n_cont + ibseq_rem_beg = ib_nd_acc_rem_end + 1 + ibseq_rem_end = ib_nd_acc_rem_end + ilen2 + npxyz_rem_beg = ibseq_rem_end + 1 + npxyz_rem_end = ibseq_rem_end + 3 * ilen2 + ibndimj_rem_beg = npxyz_rem_end + 1 + ibndimj_rem_end = npxyz_rem_end + ilen2 + + if(ibndimj_rem_end .gt. & + 3*a_b_c%parts%mx_mem_grp+ & 5*a_b_c%parts%mx_mem_grp*a_b_c%bmat(1)%mx_abs) then call cq_abort('mat_mult: error pointing to part_array ',kpart) end if ! Create ibpart_rem - call end_part_comms(myid,n_cont,nbnab_rem,ibind_rem,npxyz_rem,& + call end_part_comms(myid,n_cont, & + part_array(nbnab_rem_beg:nbnab_rem_end), & + part_array(ibind_rem_beg:ibind_rem_end), & + part_array(npxyz_rem_beg:npxyz_rem_end), & ibpart_rem,ncover_yz,a_b_c%gcs%ncoverz) end if - + k_off=a_b_c%ahalo%lab_hcover(kpart) ! --- offset for pbcs ! Omp master doesn't include a implicit barrier. We want master ! to be finished with comms before calling the multiply kernels ! hence the explicit barrier !$omp end master !$omp barrier - + if(a_b_c%mult_type.eq.1) then ! C is full mult - call m_kern_max( k_off,kpart,ib_nd_acc_rem, ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem,& + call m_kern_max( k_off,kpart,& + part_array(ib_nd_acc_rem_beg:ib_nd_acc_rem_end), & + part_array(ibind_rem_beg:ibind_rem_end),& + part_array(nbnab_rem_beg:nbnab_rem_end),& + ibpart_rem,& + part_array(ibseq_rem_beg:ibseq_rem_end),& + part_array(ibndimj_rem_beg:ibndimj_rem_end),& atrans,b_rem,c,a_b_c%ahalo,a_b_c%chalo,a_b_c%ltrans,& a_b_c%bmat(1)%mx_abs,a_b_c%parts%mx_mem_grp, & a_b_c%prim%mx_iprim, lena, lenb_rem, lenc) else if(a_b_c%mult_type.eq.2) then ! A is partial mult - call m_kern_min( k_off,kpart,ib_nd_acc_rem, ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem,& + call m_kern_min( k_off,kpart, & + part_array(ib_nd_acc_rem_beg:ib_nd_acc_rem_end), & + part_array(ibind_rem_beg:ibind_rem_end),& + part_array(nbnab_rem_beg:nbnab_rem_end),& + ibpart_rem,& + part_array(ibseq_rem_beg:ibseq_rem_end),& + part_array(ibndimj_rem_beg:ibndimj_rem_end),& atrans,b_rem,c,a_b_c%ahalo,a_b_c%chalo,a_b_c%ltrans,& a_b_c%bmat(1)%mx_abs,a_b_c%parts%mx_mem_grp, & a_b_c%prim%mx_iprim, lena, lenb_rem, lenc) @@ -306,30 +321,30 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) !write(io_lun,*) 'Send done ',i,myid end do end if - call my_barrier + !call my_barrier call start_timer(tmr_std_allocation) deallocate(nreqs,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating nreqs') call stop_timer(tmr_std_allocation) - call my_barrier + !call my_barrier ! --- for type 2, make backward local transpose of A-matrix ----------- if(a_b_c%mult_type.eq.2) then invdir=1 call loc_trans( a_b_c%ltrans, a_b_c%ahalo,a,lena,atrans,lena,invdir) end if - call my_barrier + !call my_barrier call start_timer(tmr_std_allocation) deallocate(atrans,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating atrans') call stop_timer(tmr_std_allocation) - call my_barrier + !call my_barrier call start_timer(tmr_std_allocation) deallocate(ibpart_rem,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating ibpart_rem') deallocate(recv_part,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating recv_part') call stop_timer(tmr_std_allocation) - call my_barrier + !call my_barrier !deallocate(b_rem,STAT=stat) !if(stat/=0) call cq_abort('mat_mult: error deallocating b_rem') !call my_barrier diff --git a/src/ol_ang_coeff_subs.f90 b/src/ol_ang_coeff_subs.f90 index 30dc724f8..e9720b4b3 100644 --- a/src/ol_ang_coeff_subs.f90 +++ b/src/ol_ang_coeff_subs.f90 @@ -1,4 +1,4 @@ -! -*- mode: F90; mode: font-lock -*- +! -*- mode: F90; mode: font-lock; column-number-mode: true; vc-back-end: CVS -*- ! ------------------------------------------------------------------------------ ! $Id$ ! ------------------------------------------------------------------------------ @@ -34,6 +34,9 @@ !! Remove calculation of (-1)**m throughout (replace with test for m even/odd !! and scaling factor of 1 or -1; also added numbers for module use. Also !! introduced a universal epsilon parameter for small angles +!! 2021/02/14 17:30 lionel +!! Added function for the norm of the cartesian spherical harmonics (re_cart_norm) +!! Now re_cart_hrmnc depends on re_cart_norm !! SOURCE !! @@ -44,11 +47,17 @@ module angular_coeff_routines use bessel_integrals, only: fact, doublefact!, lmax_fact use numbers, only: zero, quarter, half, one, three_halves, two, & three, pi, eight, very_small + use GenComms, only: cq_abort use timer_module, only: start_timer, stop_timer use timer_stdclocks_module, only: tmr_std_allocation, tmr_std_basis implicit none + ! ------------------------------------------------------- + ! RCS ident string for object file id + ! ------------------------------------------------------- + character(len=80), private :: RCSid = "$Id$" + ! Parameter to avoid small angle errors throughout code real(double), parameter :: epsilon = 1.0e-4_double real(double), allocatable, dimension(:,:) :: prefac @@ -807,8 +816,9 @@ subroutine convert_basis(x,y,z,r,thet,phi) r = mod_r end subroutine convert_basis - !!*** +!!*** + !!****f* angular_coeff_routines/evaluate_pao * !! !! NAME @@ -830,10 +840,12 @@ end subroutine convert_basis !! MODIFICATION HISTORY !! 2019/08/16 15:57 dave !! Replace spline_ol_intval_new2 +!! 2020/01/21 14:54 Lionel +!! Add optional possibility for NOT working in polar coord. +!! ie. stay in Cartesian ones (should be more efficient) !! SOURCE !! - - subroutine evaluate_pao(i_vector,sp,l,nz,m,x,y,z,pao_val) + subroutine evaluate_pao(i_vector,sp,l,nz,m,x,y,z,pao_val,system) use datatypes use numbers @@ -844,20 +856,32 @@ subroutine evaluate_pao(i_vector,sp,l,nz,m,x,y,z,pao_val) integer, intent(in) :: i_vector ! dummy argument, included to satisfy interface in PAO_grid_transform_module integer, intent(in) :: sp,l,nz,m real(double), intent(in) :: x,y,z + logical, intent(in), optional :: system real(double), intent(out) :: pao_val + ! real(double) :: r,theta,phi,del_r,y_val,val - integer :: npts, j real(double) :: a, b, c, d, r1, r2, r3, r4, rr + integer :: npts, j + logical :: cartesian - !convert Cartesians into spherical polars - call convert_basis(x,y,z,r,theta,phi) + ! do we choose which coordinate system (sph is default) + if ( present(system) ) then + cartesian = system + else + cartesian = .false. + end if + ! + !compute radius + r = sqrt(x*x+y*y+z*z) + ! !interpolate for required value of radial function - npts = pao(sp)%angmom(l)%zeta(nz)%length + npts = pao(sp)%angmom(l)%zeta(nz)%length del_r = (pao(sp)%angmom(l)%zeta(nz)%cutoff/& &(pao(sp)%angmom(l)%zeta(nz)%length-1)) + ! j = floor(r/del_r) + 1 - pao_val = zero - if(j+1<=npts) then + ! + if( j+1 <= npts ) then rr = real(j,double)*del_r a = (rr - r)/del_r b = one - a @@ -868,24 +892,42 @@ subroutine evaluate_pao(i_vector,sp,l,nz,m,x,y,z,pao_val) r3 = pao(sp)%angmom(l)%zeta(nz)%table2(j) r4 = pao(sp)%angmom(l)%zeta(nz)%table2(j+1) pao_val = a*r1 + b*r2 + c*r3 + d*r4 + else + pao_val = zero end if - !now multiply by value of spherical harmonic - y_val = re_sph_hrmnc(l,m,theta,phi) - - pao_val = pao_val*y_val - ! Scale by r**l to remove Siesta normalisation - if(l==1) then ! p - pao_val = pao_val*r - else if(l==2) then ! d - pao_val = pao_val*r*r - else if(l==3) then ! f - pao_val = pao_val*r*r*r - else if(l>3) then - write(io_lun,*) '*** ERROR *** ! Angular momentum l>3 not implemented !' + ! + if ( .not. cartesian ) then ! if want to work in Polar coordinates + ! + !convert Cartesians into spherical polars + call convert_basis(x,y,z,r,theta,phi) + ! + !now multiply by value of spherical harmonic + y_val = re_sph_hrmnc(l,m,theta,phi) + ! + pao_val = pao_val * y_val + ! + ! Scale by r**l to remove Siesta normalisation + if(l == 1) then ! p + pao_val = pao_val*r + else if(l == 2) then ! d + pao_val = pao_val*r*r + else if(l == 3) then ! f + pao_val = pao_val*r*r*r + else if(l > 3) then + write(io_lun,*) '*** ERROR *** ! Angular momentum l>3 not implemented !' + end if + ! + else ! if want to stay in Cartesian + ! + !multiply by value of Cartesian harmonic + y_val = re_cart_hrmnc(l,m,x,y,z) + ! + pao_val = pao_val * y_val + ! end if end subroutine evaluate_pao - !!*** - +!!*** + !!****f* angular_coeff_routines/pp_elem * !! !! NAME @@ -957,10 +999,11 @@ end subroutine pp_elem !! CREATION DATE !! 30/09/03 !! MODIFICATION HISTORY -!! +!! 2023/11/15 lionel +!! Added dummy argument to satisfy interface in PAO_grid_transform_module !! SOURCE !! - subroutine pao_elem_derivative_2(i_vector,spec,l,nzeta,m,x_i,y_i,z_i,drvtv_val) + subroutine pao_elem_derivative_2(i_vector,spec,l,nzeta,m,x_i,y_i,z_i,drvtv_val,sys_dummy) use datatypes use numbers @@ -970,6 +1013,7 @@ subroutine pao_elem_derivative_2(i_vector,spec,l,nzeta,m,x_i,y_i,z_i,drvtv_val) !RC 09/11/03 using (now debugged) routine pp_elem_derivative (see ! above) as template for this sbrt pao_elem_derivative real(double), intent(in) :: x_i,y_i,z_i + logical, intent(in), optional :: sys_dummy real(double), intent(out) :: drvtv_val integer, intent(in) :: i_vector, l, m, spec, nzeta integer :: n1,n2 @@ -2064,8 +2108,233 @@ subroutine set_prefac_real(n) call stop_timer(tmr_std_basis) return end subroutine set_prefac_real + !!*** + +!!****f* angular_coeff_routines/re_cart_norm * +!! +!! NAME +!! re_sph_hrmnc +!! USAGE +!! re_cart_nom(l,m,norm) +!! PURPOSE +!! return the value of the cartesian spherical harmonic +!! INPUTS +!! l,m angular momenta +!! USES +!! datatypes +!! AUTHOR +!! L Truflandier +!! CREATION DATE +!! 20/01/21 +!! MODIFICATION HISTORY +!! +!! SOURCE +!! + function re_cart_norm(l,m) + + use datatypes + use numbers + use GenComms,ONLY: cq_abort + + implicit none + ! + integer, intent(in) :: l, m + ! + real(double), parameter :: a1g_norm = sqrt(one/(four*pi)) + real(double), parameter :: t1u_norm = sqrt(three/(four*pi)) + real(double), parameter :: t2g_norm = sqrt(fifteen/(four*pi)) + real(double), parameter :: eg_a_norm = sqrt(fifteen/(sixteen*pi)) + real(double), parameter :: eg_b_norm = sqrt(five/(sixteen*pi)) + ! + real(double), parameter :: f0_norm = sqrt(seven/(sixteen*pi)) + real(double), parameter :: f1_norm = sqrt( 21.0_double/(sixteen*two*pi)) + real(double), parameter :: f2_norm = sqrt(105.0_double/(sixteen*pi)) + real(double), parameter :: f3_norm = sqrt( 35.0_double/(sixteen*two*pi)) + ! + real(double) :: norm, re_cart_norm + ! + if(l == 0) then !s-type function + ! + norm = a1g_norm + ! + else if(l == 1) then !p-type function + ! + norm = t1u_norm + ! + else if(l == 2) then !d-type function + ! + select case( m ) + + case( 2 ) ! d_{x2-y2} + norm = eg_a_norm !(x*x-y*y) + case( 1 ) ! d_{xz} + norm = t2g_norm !(x*z) + case( 0 ) ! d_{z2} + norm = eg_b_norm!(3*z*z-r*r) + case(-1 ) ! d_{yz} + norm = t2g_norm !(y*z) + case(-2 ) ! d_{xy} + norm = t2g_norm !(x*y) + case default + call cq_abort('re_cart_norm/problem with (l,m) =',l,m) + end select + ! + else if(l == 3) then !f-type function + ! + select case( m ) + case( 3 ) ! f_{x3-xy2} + norm = f3_norm !*(x*x - 3*y*y)*x + case( 2 ) ! f_{zx2-zy2} + norm = f2_norm !*(x*x - y*y)*z + case( 1 ) ! f_{xz2} + norm = f1_norm !*(5*z*z - r*r)*x + case( 0 ) ! f_{z3} + norm = f0_norm !*(5*z*z - 3*r*r)*z + case(-1 ) ! f_{yz2} + norm = f1_norm !(5*z*z - r*r)*y + case(-2 ) ! f_{xyz} + norm = f2_norm !x*y*z + case(-3 ) ! f_{3yx2-y3} + norm = f3_norm !(3*x*x - y*y)*y + case default + call cq_abort('re_cart_norm/problem with (l,m) =',l,m) + end select + ! + else if( l > 3) then + call cq_abort('re_cart_norm/not implemented for l > 3') + else + call cq_abort('re_cart_norm/problem with l =',l) + end if + + re_cart_norm = norm + + end function re_cart_norm !!*** +!!****f* angular_coeff_routines/re_cart_hrmnc * +!! +!! NAME +!! re_cart_hrmnc +!! USAGE +!! re_cart_hrmnc(l,m,x,y,z) +!! PURPOSE +!! calculates value of real Cartesian harmonic +!! INPUTS +!! l,m angular momenta +!! x,y,z Cartesian coordinates +!! USES +!! datatypes +!! AUTHOR +!! L Truflandier +!! CREATION DATE +!! 20/01/21 +!! MODIFICATION HISTORY +!! +!! SOURCE +!! + function re_cart_hrmnc(l,m,x,y,z) + + use datatypes + use numbers + + implicit none + ! + !function to return the value of real Cartesian harmonic + !at given position (x,y,z) + ! + integer, intent(in) :: l, m + real(double), intent(in) :: x, y, z + ! + real(double) :: r, re_cart_hrmnc, y_val + integer :: i + ! + r = sqrt(x*x+y*y+z*z) ; y_val = zero + ! + ! + if(l == 0) then !s-type function + ! + y_val = one + ! + else if(l == 1) then !p-type function + ! + r_p: if (r > zero) then + ! + select case( m ) + case( 1 ) !p_x + y_val = x + case( 0 ) !p_z + y_val = z + case(-1 ) !p_y + y_val = y + case default + call cq_abort('re_cart_hrmnc/problem with (l,m) =',l,m) + end select + ! + else + y_val = zero + end if r_p + ! + else if(l == 2) then !d-type function + ! + r_d: if (r > zero) then + ! + select case( m ) + case( 2 ) ! d_{x2-y2} + y_val = (x*x-y*y) + case( 1 ) ! d_{xz} + y_val = (x*z) + case( 0 ) ! d_{z2} + y_val = (3*z*z-r*r) + case(-1 ) ! d_{yz} + y_val = (y*z) + case(-2 ) ! d_{xy} + y_val = -(x*y) ! take care phase factor + case default + call cq_abort('re_cart_hrmnc/problem with (l,m) =',l,m) + end select + ! + else + y_val = zero + end if r_d + ! + else if(l == 3) then !f-type function + ! + r_f: if (r > zero) then + ! + select case( m ) + case( 3 ) ! f_{x3-xy2} + y_val = (x*x - 3*y*y)*x + case( 2 ) ! f_{zx2-zy2} + y_val = (x*x - y*y)*z + case( 1 ) ! f_{xz2} + y_val = (5*z*z - r*r)*x + case( 0 ) ! f_{z3} + y_val = (5*z*z - 3*r*r)*z + case(-1 ) ! f_{yz2} + y_val = (5*z*z - r*r)*y + case(-2 ) ! f_{xyz} + y_val = x*y*z + case(-3 ) ! f_{3yx2-y3} + y_val = (3*x*x - y*y)*y + case default + call cq_abort('re_cart_hrmnc/problem with (l,m) =',l,m) + end select + ! + else + y_val = zero + end if r_f + ! + else if( l > 3) then + call cq_abort('re_cart_hrmnc/not implemented for l > 3') + else + call cq_abort('re_cart_hrmnc/problem with l =',l) + end if + + re_cart_hrmnc = y_val * re_cart_norm(l,m) + + end function re_cart_hrmnc +!!*** + !!****f* angular_coeff_routines/re_sph_hrmnc * !! !! NAME diff --git a/src/pseudo_tm_info.f90 b/src/pseudo_tm_info.f90 index fcc3ea170..3a02a6880 100644 --- a/src/pseudo_tm_info.f90 +++ b/src/pseudo_tm_info.f90 @@ -1052,9 +1052,20 @@ subroutine read_header_tmp(n_orbnl, lmax_basis, n_pjnl, zval, z, unit, xc_func, if(leqi(trim_line(2:4),'ATM')) pseudo_type = 1 ! Siesta-type end if else if (leqi(trim_line(1:14),' 2) verbose = .true. + + call start_timer(tmr_std_initialisation) + + species_loop: do nsp = 1, n_species + + l_nzeta = 0 + ! + if(inode == ionode) then + ! + ! setup gto filename, eg for H atom we get H.gto + gto_file(nsp) = trim(species_label(nsp))//trim('.gto') + gto(nsp)%label = trim(species_label(nsp)) + ! + open(unit=gto_unit,file=gto_file(nsp),status="old",action="read", & + iostat=ios,position="rewind") + if(ios /= 0) call cq_abort('read_gto: failed to open input file') + ! + match = 0 + ! + ! search for atom name + do while (match == 0) + read(unit=gto_unit,fmt=*,iostat=ios) match_atom + match_atom = trim(match_atom) + if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) + if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) + if (match_atom == gto(nsp)%label) then + match = 1 + end if + end do + ! + ! get total number of zeta + read(gto_unit,fmt=*,iostat=ios) gto(nsp)%n_zeta_tot + if (ios < 0) call cq_abort('read_gto: end error GTO data file',gto_unit) + if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) + ! + if (iprint > 2) write(io_lun,fmt='(10x,"######## read GTO for ",A2,"/n_zeta_tot =",I3," ########")') & + gto(nsp)%label, gto(nsp)%n_zeta_tot + ! + end if + ! + if(inode == ionode) then + ! + gto(nsp)%nsf_gto_tot = 0 + gto(nsp)%nsf_sph_tot = 0 + ! + ! search for greatest angular momentum among zetas + do i = 1, gto(nsp)%n_zeta_tot + ! + read(unit=gto_unit,fmt=*,iostat=ios) tmp_nl, tmp_nG, tmp_occ, tmp_kind + if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) + if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) + ! + ! convert angular momentum name to integer + tmp_n = tmp_nl(1:1) + tmp_l = tmp_nl(2:2) + ! + call angmom_convert(tmp_l,l_value) + !write(*,*) 'inode', inode, 'nsp', nsp, 'n_zeta', i,'tmp_nl', tmp_nl, 'l_value', l_value + ! + l_max = 0 + ! get max angular momentum value + if ( l_value > l_max ) then + l_max = l_value + end if + ! + ! count and store number of zeta for each l value + do l = 0, max_angmom + if ( l_value == l ) then + l_nzeta(l) = l_nzeta(l) + 1 + end if + end do + ! + ! pass through GTO's parameters + do j = 1, tmp_nG + read(unit=gto_unit,fmt=*,iostat=ios) + if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) + if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) + ! + end do + ! + end do + ! + gto(nsp)%greatest_angmom = l_max + ! + !if ( sum(l_nzeta) /= gto(nsp)%n_zeta_tot ) & + ! call cq_abort('read_gto: problem with number of zeta', gto_unit) + ! + end if + ! Broadcast to all the proc. + call gcopy( gto(nsp)%label, 2) + call gcopy( gto(nsp)%greatest_angmom ) + call gcopy( gto(nsp)%n_zeta_tot ) + ! + !write(*,*) 'inode', inode, 'nsp', nsp, 'gto(nsp)%greatest_angmom', gto(nsp)%greatest_angmom + !write(*,*) 'inode', inode, 'nsp', nsp, 'gto(nsp)%label', gto(nsp)%label + if ( inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,"greatest angular momentum =",i4)')& + gto(nsp)%greatest_angmom + ! + allocate( gto(nsp)%angmom( 0:gto(nsp)%greatest_angmom ) ) + ! + if(inode == ionode) then + do i = 0, gto(nsp)%greatest_angmom + gto(nsp)%angmom(i)%n_zeta_in_angmom = l_nzeta(i) + gto(nsp)%angmom(i)%l_value = i + gto(nsp)%angmom(i)%l_name = l_name_uppercase(i) + !write(*,*) 'inode', inode, 'nsp', nsp, 'angmom', i + !write(*,*) 'inode', inode, ' gto(nsp)%angmom(i)%n_zeta_in_angmom', gto(nsp)%angmom(i)%n_zeta_in_angmom + !write(*,*) 'inode', inode, ' gto(nsp)%angmom(i)%l_value', gto(nsp)%angmom(i)%l_value + !write(*,*) 'inode', inode, ' gto(nsp)%angmom(i)%l_name ', gto(nsp)%angmom(i)%l_name + + end do + end if + ! + do i = 0, gto(nsp)%greatest_angmom + ! + call gcopy( gto(nsp)%angmom(i)%n_zeta_in_angmom ) + call gcopy( gto(nsp)%angmom(i)%l_value ) + call gcopy( gto(nsp)%angmom(i)%l_name, 1) + ! + !write(*,*) 'inode', inode, 'nsp', nsp, 'angmom', i + !write(*,*) 'inode', inode,'nsp', nsp, 'i', i, gto(nsp)%angmom(i)%n_zeta_in_angmom + !write(*,*) 'inode', inode, ' gto(nsp)%angmom(i)%l_value', gto(nsp)%angmom(i)%l_value + !write(*,*) 'inode', inode, ' gto(nsp)%angmom(i)%l_name ', gto(nsp)%angmom(i)%l_name + ! + allocate( gto(nsp)%angmom(i)%zeta( gto(nsp)%angmom(i)%n_zeta_in_angmom ) ) + ! + end do + + if ( inode == ionode ) then + ! + ! rewind and perform reading to grab GTO parameters + rewind(gto_unit,iostat=ios) + if (ios > 0) call cq_abort('read_gto: rewind error',gto_unit) + ! + ! skip first 2 lines + read(gto_unit,fmt=*,iostat=ios) + read(gto_unit,fmt=*,iostat=ios) + end if + ! + do l = 0, gto(nsp)%greatest_angmom + ! + do i = 1, gto(nsp)%angmom(l)%n_zeta_in_angmom + ! + if ( inode == ionode ) then + ! + read(unit=gto_unit,fmt=*,iostat=ios) tmp_nl, tmp_nG, tmp_occ, tmp_kind + if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) + if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) + ! + gto(nsp)%angmom(l)%zeta(i)%ngto = tmp_nG + gto(nsp)%angmom(l)%zeta(i)%occ = tmp_occ + gto(nsp)%angmom(l)%zeta(i)%kind = tmp_kind + + tmp_n = tmp_nl(1:1) ; read(tmp_n,*) tmp_n_int + gto(nsp)%angmom(l)%zeta(i)%n = tmp_n_int + ! + end if + ! + call gcopy(gto(nsp)%angmom(l)%zeta(i)%ngto) + call gcopy(gto(nsp)%angmom(l)%zeta(i)%occ ) + call gcopy(gto(nsp)%angmom(l)%zeta(i)%kind) + call gcopy(gto(nsp)%angmom(l)%zeta(i)%n ) + ! + if ( inode == ionode .and. iprint > 2 ) then + write(io_lun,fmt='(10x,">> zeta:",x,i2," / state",x,i2,A)') & + i, gto(nsp)%angmom(l)%zeta(i)%n, gto(nsp)%angmom(l)%l_name + write(io_lun,fmt='(10x,"occupation =",x,f4.2)') & + gto(nsp)%angmom(l)%zeta(i)%occ + write(io_lun,fmt='(10x,"kind =",x,a12)') & + zeta_kind (gto(nsp)%angmom(l)%zeta(i)%kind ) + end if + + allocate( gto(nsp)%angmom(l)%zeta(i)%a ( gto(nsp)%angmom(l)%zeta(i)%ngto) ) + gto(nsp)%angmom(l)%zeta(i)%a = zero + allocate( gto(nsp)%angmom(l)%zeta(i)%d ( gto(nsp)%angmom(l)%zeta(i)%ngto) ) + gto(nsp)%angmom(l)%zeta(i)%d = zero + allocate( gto(nsp)%angmom(l)%zeta(i)%c ( gto(nsp)%angmom(l)%zeta(i)%ngto) ) + gto(nsp)%angmom(l)%zeta(i)%c = zero + ! + if ( inode == ionode ) then + ! + do j = 1, gto(nsp)%angmom(l)%zeta(i)%ngto + ! + read(unit=gto_unit,fmt=*,iostat=ios) & + gto(nsp)%angmom(l)%zeta(i)%a(j), & + gto(nsp)%angmom(l)%zeta(i)%d(j), & + gto(nsp)%angmom(l)%zeta(i)%c(j) + if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) + if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) + ! + if ( iprint > 2 ) write(io_lun,fmt='(10x,"GTO primitive",x,i3,":",x,"a =",x,f16.10,x,"d =",x,f16.10)') & + j, gto(nsp)%angmom(l)%zeta(i)%a(j), gto(nsp)%angmom(l)%zeta(i)%d(j) + ! + end do + ! + end if + ! + call gcopy( gto(nsp)%angmom(l)%zeta(i)%a, gto(nsp)%angmom(l)%zeta(i)%ngto ) + call gcopy( gto(nsp)%angmom(l)%zeta(i)%d, gto(nsp)%angmom(l)%zeta(i)%ngto ) + call gcopy( gto(nsp)%angmom(l)%zeta(i)%c, gto(nsp)%angmom(l)%zeta(i)%ngto ) + ! + end do + ! + if ( inode == ionode ) then + ! given angular momentum, compute the number of cartesian Gaussian functions + gto(nsp)%angmom(l)%nf_gto = (l+1)*(l+2)/2 + ! given angular momentum, accumulate the number of cartesian Gaussian functions + do i = 1, gto(nsp)%angmom(l)%n_zeta_in_angmom + gto(nsp)%nsf_gto_tot = gto(nsp)%nsf_gto_tot + gto(nsp)%angmom(l)%nf_gto + end do + ! + ! given angular momentum, compute the number of spherical harmonic functions + gto(nsp)%angmom(l)%nf_sph = 2*l + 1 + ! given angular momentum, accumulate the number of spherical harmonic functions + do i = 1, gto(nsp)%angmom(l)%n_zeta_in_angmom + gto(nsp)%nsf_sph_tot = gto(nsp)%nsf_sph_tot + gto(nsp)%angmom(l)%nf_sph + end do + ! + end if + ! + call gcopy( gto(nsp)%angmom(l)%nf_gto ) + call gcopy( gto(nsp)%angmom(l)%nf_sph ) + ! + if (inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,"number of cartesian Gaussian functions =",x,i4)') & + gto(nsp)%angmom(l)%nf_gto + ! + allocate( gto(nsp)%angmom(l)%nx( (l+1)*(l+2)/2 ) ) + allocate( gto(nsp)%angmom(l)%ny( (l+1)*(l+2)/2 ) ) + allocate( gto(nsp)%angmom(l)%nz( (l+1)*(l+2)/2 ) ) + allocate( gto(nsp)%angmom(l)%nt( (l+1)*(l+2)/2 ) ) + allocate( gto(nsp)%angmom(l)%norm( (l+1)*(l+2)/2 ) ) + ! + if ( inode == ionode ) then + ! + call cart_gauss_function( inode, ionode, & + gto(nsp)%angmom(l)%l_value, & + gto(nsp)%angmom(l)%l_name, & + 0.0d0,& + gto(nsp)%angmom(l)%nx, & + gto(nsp)%angmom(l)%ny, & + gto(nsp)%angmom(l)%nz, & + gto(nsp)%angmom(l)%nt, verbose ) + ! + end if + ! + call gcopy( gto(nsp)%angmom(l)%nx, gto(nsp)%angmom(l)%nf_gto ) + call gcopy( gto(nsp)%angmom(l)%ny, gto(nsp)%angmom(l)%nf_gto ) + call gcopy( gto(nsp)%angmom(l)%nz, gto(nsp)%angmom(l)%nf_gto ) + ! + do j = 1, gto(nsp)%angmom(l)%nf_gto + call gcopy( gto(nsp)%angmom(l)%nt(j), 12 ) + end do + ! + end do + ! + if (inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,">> size of the cartesian gaussian basis set =", i4)') & + gto(nsp)%nsf_gto_tot + ! + call gcopy( gto(nsp)%nsf_gto_tot ) + call gcopy( gto(nsp)%nsf_sph_tot ) + ! + do l1 = 0, gto(nsp)%greatest_angmom + + allocate( gto(nsp)%angmom(l1)%transform_sph(-l1:+l1) ) + !if (inode == ionode) write(io_lun,*) l1 + if (inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,"number of cartesian spherical functions =",x,i4)') & + gto(nsp)%angmom(l1)%nf_sph + + do m1 = -l1, +l1 + + if ( inode == ionode ) then + + call sph_gauss_function( inode, ionode, l1, m1, sph_size, sph_nx, sph_ny, sph_nz, sph_coef, sph_name, verbose) + gto(nsp)%angmom(l1)%transform_sph(m1)%size = sph_size + + !write(*,*) 'nsp, l1, m1, coef 0', nsp, l1, m1, sph_coef + + end if + ! + call gcopy( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + ! + allocate( gto(nsp)%angmom(l1)%transform_sph(m1)%nx( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + allocate( gto(nsp)%angmom(l1)%transform_sph(m1)%ny( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + allocate( gto(nsp)%angmom(l1)%transform_sph(m1)%nz( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + allocate( gto(nsp)%angmom(l1)%transform_sph(m1)%c ( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + ! + if ( inode == ionode ) then + ! + gto(nsp)%angmom(l1)%transform_sph(m1)%nt = sph_name + ! + gto(nsp)%angmom(l1)%transform_sph(m1)%nx = sph_nx ( 1:gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + gto(nsp)%angmom(l1)%transform_sph(m1)%ny = sph_ny ( 1:gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + gto(nsp)%angmom(l1)%transform_sph(m1)%nz = sph_nz ( 1:gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + gto(nsp)%angmom(l1)%transform_sph(m1)%c = sph_coef(1:gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + !write(*,*) 'nsp, l1, m1, coef 1', nsp, l1, m1, sph_coef(1:gto(nsp)%angmom(l1)%transform_sph(m1)%size) + + !write(*,*) 'ionode', inode, gto(nsp)%angmom(l1)%transform_sph(m1)%nx, gto(nsp)%angmom(l1)%transform_sph(m1)%ny,& + ! gto(nsp)%angmom(l1)%transform_sph(m1)%nz, gto(nsp)%angmom(l1)%transform_sph(m1)%c + end if + ! + call gcopy( gto(nsp)%angmom(l1)%transform_sph(m1)%nt, 12 ) + ! + call gcopy( gto(nsp)%angmom(l1)%transform_sph(m1)%nx, gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + call gcopy( gto(nsp)%angmom(l1)%transform_sph(m1)%ny, gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + call gcopy( gto(nsp)%angmom(l1)%transform_sph(m1)%nz, gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + !if (inode == ionode) write(*,*) 'nsp, l1, m1, coef 2', nsp, l1, m1, gto(nsp)%angmom(l1)%transform_sph(m1)%c + call gcopy( gto(nsp)%angmom(l1)%transform_sph(m1)%c, gto(nsp)%angmom(l1)%transform_sph(m1)%size ) + + end do + end do + ! + if (inode == ionode .and. iprint > 2) write(io_lun,fmt='(10x,">> size of the cartesian spherical basis set =", i4)') & + gto(nsp)%nsf_sph_tot + ! + !############################# + ! sf derived type for Conquest + ! + allocate( gto(nsp)%sf( gto(nsp)%nsf_sph_tot ) ) + ! + count = 1 + angu_loop: do l1 = 0, gto(nsp)%greatest_angmom + + zeta_loop: do acz1 = 1, gto(nsp)%angmom(l1)%n_zeta_in_angmom + + magn_loop: do m1 = -l1, l1 + + if ( inode == ionode ) gto(nsp)%sf(count)%sph_size = gto(nsp)%angmom(l1)%transform_sph(m1)%size + + call gcopy( gto(nsp)%sf( count )%sph_size ) + + allocate( gto(nsp)%sf(count)%sph_nx ( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + allocate( gto(nsp)%sf(count)%sph_ny ( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + allocate( gto(nsp)%sf(count)%sph_nz ( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + allocate( gto(nsp)%sf(count)%sph_c ( gto(nsp)%angmom(l1)%transform_sph(m1)%size ) ) + + sph_loop: do n1 = 1, gto(nsp)%angmom(l1)%transform_sph(m1)%size + + if ( inode == ionode ) then + gto(nsp)%sf( count )%sph_nx(n1) = gto(nsp)%angmom(l1)%transform_sph(m1)%nx( n1 ) + gto(nsp)%sf( count )%sph_ny(n1) = gto(nsp)%angmom(l1)%transform_sph(m1)%ny( n1 ) + gto(nsp)%sf( count )%sph_nz(n1) = gto(nsp)%angmom(l1)%transform_sph(m1)%nz( n1 ) + gto(nsp)%sf( count )%sph_c (n1) = gto(nsp)%angmom(l1)%transform_sph(m1)%c ( n1 ) + + !write(*,*) 'l1, acz1, m1, n1', l1, acz1, m1, n1, 'nx', gto(nsp)%sf( count )%sph_nx(n1), & + ! 'ny', gto(nsp)%sf( count )%sph_ny(n1), 'nz', gto(nsp)%sf( count )%sph_nz(n1), inode + + end if + + call gcopy( gto(nsp)%sf( count )%sph_nx(n1) ) + call gcopy( gto(nsp)%sf( count )%sph_ny(n1) ) + call gcopy( gto(nsp)%sf( count )%sph_nz(n1) ) + call gcopy( gto(nsp)%sf( count )%sph_c (n1) ) + + end do sph_loop + + !if ( inode == 1 ) write(*,*) inode, 'l1, acz1, m1', l1, acz1, m1, 'nx', gto(nsp)%sf( count )%sph_nx + !if ( inode == 1 ) write(*,*) inode, 'l1, acz1, m1', l1, acz1, m1, 'ny', gto(nsp)%sf( count )%sph_ny + !if ( inode == 1 ) write(*,*) inode, 'l1, acz1, m1', l1, acz1, m1, 'nz', gto(nsp)%sf( count )%sph_nz + + !if ( inode == 2 ) write(*,*) inode, 'l1, acz1, m1', l1, acz1, m1, 'nx', gto(nsp)%sf( count )%sph_nx + !if ( inode == 2 ) write(*,*) inode, 'l1, acz1, m1', l1, acz1, m1, 'ny', gto(nsp)%sf( count )%sph_ny + !if ( inode == 2 ) write(*,*) inode, 'l1, acz1, m1', l1, acz1, m1, 'nz', gto(nsp)%sf( count )%sph_nz + + gto(nsp)%sf( count )%nt = gto(nsp)%angmom(l1)%transform_sph(m1)%nt + gto(nsp)%sf( count )%ngto = gto(nsp)%angmom(l1)%zeta(acz1)%ngto + gto(nsp)%sf( count )%norm = re_cart_norm(l1,m1) + + call gcopy( gto(nsp)%sf( count )%nt, 12 ) + call gcopy( gto(nsp)%sf( count )%ngto ) + call gcopy( gto(nsp)%sf( count )%norm ) + + !write(*,*) 'inode', inode, 'l1, acz1, m1', l1, acz1, m1, 'ex, ey, ez', & + ! gto(nsp)%sf( count )%sph_nx, gto(nsp)%sf( count )%sph_ny, gto(nsp)%sf( count )%sph_nz, & + ! 'nt', gto(nsp)%sf( count )%nt, 'norm', gto(nsp)%sf( count )%norm, 'count', count, & + ! 'ngto', gto(nsp)%sf( count )%ngto + + allocate( gto(nsp)%sf( count )%a( gto(nsp)%sf( count )%ngto ) ) + allocate( gto(nsp)%sf( count )%d( gto(nsp)%sf( count )%ngto ) ) + allocate( gto(nsp)%sf( count )%c( gto(nsp)%sf( count )%ngto ) ) + + primitive: do p = 1, gto(nsp)%angmom(l1)%zeta(acz1)%ngto + + if ( inode == ionode ) then + + gto(nsp)%sf( count )%a( p ) = gto(nsp)%angmom(l1)%zeta(acz1)%a( p ) + gto(nsp)%sf( count )%d( p ) = gto(nsp)%angmom(l1)%zeta(acz1)%d( p ) + gto(nsp)%sf( count )%c( p ) = gto(nsp)%angmom(l1)%zeta(acz1)%c( p ) + + end if + + !write(*,*) 'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%a( p )', & + ! gto(nsp)%sf( count )%a( p ) + !write(*,*) 'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%d( p )', & + ! gto(nsp)%sf( count )%d( p ) + !write(*,*) 'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%c( p )', & + ! gto(nsp)%sf( count )%c( p ) + + + end do primitive + call gcopy( gto(nsp)%sf( count )%a, gto(nsp)%angmom(l1)%zeta(acz1)%ngto ) + call gcopy( gto(nsp)%sf( count )%d, gto(nsp)%angmom(l1)%zeta(acz1)%ngto ) + call gcopy( gto(nsp)%sf( count )%c, gto(nsp)%angmom(l1)%zeta(acz1)%ngto ) + + !write(*,*) 'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%a( p )', & + ! gto(nsp)%sf( count )%a + !write(*,*) 'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%d( p )', & + ! gto(nsp)%sf( count )%d + !write(*,*) 'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%c( p )', & + ! gto(nsp)%sf( count )%c + + count = count + 1 + end do magn_loop + end do zeta_loop + end do angu_loop + + +!!$ allocate( gto(nsp)%sf( gto(nsp)%nsf_gto_tot ) ) +!!$ ! +!!$ count = 1 +!!$ angu_loop: do l1 = 0, gto(nsp)%greatest_angmom +!!$ +!!$ zeta_loop: do acz1 = 1, gto(nsp)%angmom(l1)%n_zeta_in_angmom +!!$ +!!$ magn_loop: do m1 = 1, gto(nsp)%angmom(l1)%nf_gto +!!$ +!!$ +!!$ +!!$ if ( inode == ionode ) then +!!$ gto(nsp)%sf( count )%nx = gto(nsp)%angmom(l1)%nx( m1 ) +!!$ gto(nsp)%sf( count )%ny = gto(nsp)%angmom(l1)%ny( m1 ) +!!$ gto(nsp)%sf( count )%nz = gto(nsp)%angmom(l1)%nz( m1 ) +!!$ gto(nsp)%sf( count )%nt = gto(nsp)%angmom(l1)%nt( m1 ) +!!$ gto(nsp)%sf( count )%ngto = gto(nsp)%angmom(l1)%zeta(acz1)%ngto +!!$ !gto(nsp)%sf( count )%norm = l_cart_norm(l1) +!!$ gto(nsp)%sf( count )%norm = re_cart_norm(l1,m1-l1-1) +!!$ end if +!!$ +!!$ call gcopy( gto(nsp)%sf( count )%nx ) +!!$ call gcopy( gto(nsp)%sf( count )%ny ) +!!$ call gcopy( gto(nsp)%sf( count )%nz ) +!!$ call gcopy( gto(nsp)%sf( count )%nt, 12) +!!$ call gcopy( gto(nsp)%sf( count )%ngto) +!!$ call gcopy( gto(nsp)%sf( count )%norm) +!!$ +!!$ print*,'inode', inode, 'l1, acz1, m1', l1, acz1, m1, 'ex, ey, ez', & +!!$ gto(nsp)%sf( count )%nx, gto(nsp)%sf( count )%ny, gto(nsp)%sf( count )%nz, & +!!$ 'nt', gto(nsp)%sf( count )%nt, 'norm', gto(nsp)%sf( count )%norm, 'count', count, & +!!$ 'ngto', gto(nsp)%sf( count )%ngto +!!$ +!!$ !if (.not. allocated( gto(nsp)%sf( count )%a ) ) & +!!$ allocate( gto(nsp)%sf( count )%a( gto(nsp)%sf( count )%ngto ) ) +!!$ !if (.not. allocated( gto(nsp)%sf( count )%d ) ) & +!!$ allocate( gto(nsp)%sf( count )%d( gto(nsp)%sf( count )%ngto ) ) +!!$ !if (.not. allocated( gto(nsp)%sf( count )%c ) ) & +!!$ allocate( gto(nsp)%sf( count )%c( gto(nsp)%sf( count )%ngto ) ) +!!$ +!!$ primitive: do p = 1, gto(nsp)%angmom(l1)%zeta(acz1)%ngto +!!$ +!!$ if ( inode == ionode ) then +!!$ +!!$ gto(nsp)%sf( count )%a( p ) = gto(nsp)%angmom(l1)%zeta(acz1)%a( p ) +!!$ gto(nsp)%sf( count )%d( p ) = gto(nsp)%angmom(l1)%zeta(acz1)%d( p ) +!!$ gto(nsp)%sf( count )%c( p ) = gto(nsp)%angmom(l1)%zeta(acz1)%c( p ) +!!$ +!!$ end if +!!$ +!!$ !print*,'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%a( p )', & +!!$ ! gto(nsp)%sf( count )%a( p ) +!!$ !print*,'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%d( p )', & +!!$ ! gto(nsp)%sf( count )%d( p ) +!!$ !print*,'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%c( p )', & +!!$ ! gto(nsp)%sf( count )%c( p ) +!!$ +!!$ +!!$ end do primitive +!!$ call gcopy( gto(nsp)%sf( count )%a, gto(nsp)%angmom(l1)%zeta(acz1)%ngto ) +!!$ call gcopy( gto(nsp)%sf( count )%d, gto(nsp)%angmom(l1)%zeta(acz1)%ngto ) +!!$ call gcopy( gto(nsp)%sf( count )%c, gto(nsp)%angmom(l1)%zeta(acz1)%ngto ) +!!$ +!!$ print*,'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%a( p )', & +!!$ gto(nsp)%sf( count )%a +!!$ print*,'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%d( p )', & +!!$ gto(nsp)%sf( count )%d +!!$ print*,'inode', inode, 'nsp', nsp, 'count', count, 'p', p, ' gto(nsp)%sf( count )%c( p )', & +!!$ gto(nsp)%sf( count )%c +!!$ +!!$ +!!$ count = count + 1 +!!$ end do magn_loop +!!$ end do zeta_loop +!!$ end do angu_loop +!!$ +!!$ +!!$ deallocate( gto(nsp)%sf ) +!!$ +!!$ do i = 1, count-1 +!!$ deallocate( gto(nsp)%sf( i )%a ) +!!$ deallocate( gto(nsp)%sf( i )%d ) +!!$ deallocate( gto(nsp)%sf( i )%c ) +!!$ end do +!!$ +!!$ count2 = 1 +!!$ angu_loop2: do l1 = 0, gto(nsp)%greatest_angmom +!!$ +!!$ zeta_loop2: do acz1 = 1, gto(nsp)%angmom(l1)%n_zeta_in_angmom +!!$ +!!$ magn_loop2: do m1 = -l1, +l1 +!!$ +!!$ sph_loop2: do n1 = 1, gto(nsp)%angmom(l1)%transform_sph(m1)%size +!!$ +!!$ if (inode == ionode ) then +!!$ +!!$ print*, 'l1, acz1, m1, n1', l1, acz1, m1, n1 +!!$ end if +!!$ +!!$ +!!$ +!!$ end do sph_loop2 +!!$ +!!$ +!!$ count2 = count2 + 1 +!!$ +!!$ end do magn_loop2 +!!$ end do zeta_loop2 +!!$ end do angu_loop2 +!!$ + !write(*,*)'inode', inode, 'fin' + + end do species_loop + + + call stop_timer(tmr_std_initialisation) + + return + end subroutine read_gto_new + ! + ! + ! + subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name, verbose ) + + use GenComms, only: cq_abort + + implicit none + + integer, intent(in) :: inode, ionode + integer, intent(in) :: l ! angular momentum + integer, intent(in) :: m ! magnetic moment + logical, intent(in) :: verbose + + character(len=12),intent(out) :: name + integer, intent(out) :: size + integer, intent(out), dimension( 5 ) :: nx, ny, nz + real(double), intent(out), dimension( 5 ) :: c + + size = 0; nx = 0; ny = 0; nz = 0; c = 0.0d0 + + if(inode == ionode) then + ! + select case(l) + case(0) + ! + select case(m) + case(0) ! s + size = 1 + nx(1) = 0; ny(1) = 0; nz(1) = 0 + c (1) = 1.0d0 + name = 'S' + ! + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case default + call cq_abort('sph_gauss_function: error angular magnetic moment',l,m) + end select + ! + case(1) + ! + select case(m) + case(-1) ! py + size = 1 + nx(1) = 0; ny(1) = 1; nz(1) = 0 + c (1) = 1.0d0 + name = 'P_{y}' + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case( 0) ! pz + size = 1 + nx(1) = 0; ny(1) = 0; nz(1) = 1 + c (1) = 1.0d0 + name = 'P_{z}' + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case(+1) ! px + size = 1 + nx(1) = 1; ny(1) = 0; nz(1) = 0 + c (1) = 1.0d0 + name = 'P_{x}' + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case default + call cq_abort('sph_gauss_function: error angular magnetic moment',l,m) + end select + ! + case(2) + ! + select case(m) + case(-2) ! d_{xy} = (x*y) + size = 1 + nx(1) = 1; ny(1) = 1; nz(1) = 0 + c (1) =-1.0d0 ! phase factor + name = 'D_{xy}' + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case(-1) ! d_{yz} = (y*z) + size = 1 + nx(1) = 0; ny(1) = 1; nz(1) = 1 + c (1) = 1.0d0 + name = 'D_{yz}' + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case( 0) ! d_{z2} = (3*z*z-r*r) = (2*z*z-x*x-y*y) + size = 3 + nx(1) = 0; ny(1) = 0; nz(1) = 2 + nx(2) = 2; ny(2) = 0; nz(2) = 0 + nx(3) = 0; ny(3) = 2; nz(3) = 0 + c (1) = 2.0d0 + c (2) =-1.0d0 + c (3) =-1.0d0 + name = 'D_{3z2-r2}' + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(2), ny(2), nz(2), c(2) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(3), ny(3), nz(3), c(3), name + ! + case(+1) ! d_{xz} = (x*z) + size = 1 + nx(1) = 1; ny(1) = 0; nz(1) = 1 + c (1) = 1.0d0 + name = 'D_{xz}' + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case(+2) ! d_{x2-y2} = (x*x-y*y) + size = 2 + nx(1) = 2; ny(1) = 0; nz(1) = 0 + nx(2) = 0; ny(2) = 2; nz(2) = 0 + c (1) = 1.0d0 + c (2) =-1.0d0 + name = 'D_{x2-y2}' + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(2), ny(2), nz(2), c(2), name + ! + case default + call cq_abort('sph_gauss_function: error angular magnetic moment',l,m) + end select + ! + case(3) + ! + select case(m) + case(-3) ! f_{y(3x2-y2)} = (3x*x*y-y*y*y) + size = 2 + nx(1) = 2; ny(1) = 1; nz(1) = 0 + nx(2) = 0; ny(2) = 3; nz(2) = 0 + c (1) = 3.0d0 + c (2) =-1.0d0 + name = 'F_{y(3x2-y2)}' + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(3), ny(3), nz(3), c(3), name + ! + case(-2) ! f_{xyz} = (x*y*z) + size = 1 + nx(1) = 1; ny(1) = 1; nz(1) = 1 + c (1) = 1.0d0 + name = 'D_{xyz}' + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(1), ny(1), nz(1), name + ! + case(-1) ! f_{yz2} = (4*z*z*y-y*x*x-y*y*y) + size = 3 + nx(1) = 0; ny(1) = 1; nz(1) = 2 + nx(2) = 2; ny(2) = 1; nz(2) = 0 + nx(3) = 0; ny(3) = 3; nz(3) = 0 + c (1) = 4.0d0 + c (2) =-1.0d0 + c (3) =-1.0d0 + name = 'F_{yz2}' + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(2), ny(2), nz(2), c(2) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(3), ny(3), nz(3), c(3), name + ! + case( 0) ! f_{z3} = (2*z*z*z-3*x*x*z-3*y*y*z) + size = 3 + nx(1) = 0; ny(1) = 0; nz(1) = 3 + nx(2) = 2; ny(2) = 0; nz(2) = 1 + nx(3) = 0; ny(3) = 2; nz(3) = 1 + c (1) = 2.0d0 + c (2) =-3.0d0 + c (3) =-3.0d0 + name = 'F_{z3}' + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(2), ny(2), nz(2), c(2) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(3), ny(3), nz(3), c(3), name + ! + case(+1) ! f_{xz2} = (4*x*z*z-x*x*x-x*y*y) + size = 3 + nx(1) = 1; ny(1) = 0; nz(1) = 2 + nx(2) = 3; ny(2) = 0; nz(2) = 0 + nx(3) = 1; ny(3) = 2; nz(3) = 0 + c (1) = 4.0d0 + c (2) =-1.0d0 + c (3) =-1.0d0 + name = 'F_{xz2}' + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(2), ny(2), nz(2), c(2) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(3), ny(3), nz(3), c(3), name + ! + case(+2) ! f_{z(x2-y2)} = (x*x*z-y*y*z) + size = 2 + nx(1) = 2; ny(1) = 0; nz(1) = 1 + nx(2) = 0; ny(2) = 2; nz(2) = 1 + c (1) = 1.0d0 + c (2) =-1.0d0 + name = 'F_{z(x2-y2)}' + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(2), ny(2), nz(2), c(2), name + ! + case(+3) ! f_{x(x2-3y2)} = (x*x*x-3*x*y*y) + size = 2 + nx(1) = 3; ny(1) = 0; nz(1) = 0 + nx(2) = 1; ny(2) = 2; nz(2) = 0 + c (1) = 1.0d0 + c (2) =-3.0d0 + name = 'F_{x(x2-3y2}' + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + nx(1), ny(1), nz(1), c(1) + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + nx(2), ny(2), nz(2), c(2), name + + ! + case default + call cq_abort('sph_gauss_function: error angular magnetic moment',l,m) + end select + ! + case default + call cq_abort('sph_gauss_function: error angular momentum',l) + end select + ! + end if + ! + end subroutine sph_gauss_function + ! + ! + ! + subroutine cart_gauss_function( inode, ionode, lambda, name, a, nx, ny, nz, nt, verbose ) + + implicit none + + integer, intent(in) :: lambda + integer, intent(in) :: inode, ionode + character(len=1), intent(in) :: name + real(double), intent(in) :: a + logical, intent(in) :: verbose + + integer, intent(out), dimension( (lambda+1)*(lambda+2)/2 ) :: nx, ny, nz + character(len=12), intent(out), dimension( (lambda+1)*(lambda+2)/2 ) :: nt + character(len=12) :: charx, chary, charz + integer :: x, y, z, k, index + + if(inode == ionode) then + + index = 1 + do x = 0, lambda + do z = 0, lambda - x + y = lambda - (x + z) + ! + if(inode == ionode) then + ! Exponents for Cartesian Gaussian functions + nx(index) = x !x + ny(index) = y !y + nz(index) = z !z + ! + end if + ! + charx = '' ; chary = '' ; charz = '' + if (x > 0) then + do k = 1, x + charx = trim(charx)//'x' + end do + end if + if (y > 0) then + do k = 1, y + chary = trim(chary)//'y' + end do + end if + if (z > 0) then + do k = 1, z + charz = trim(charz)//'z' + end do + end if + ! + nt(index) = trim(name)//'_{'//trim(charx)//trim(chary)//trim(charz)//'}' + ! + !norm(index)= norm_gto( & + ! a, & ! alpha + ! nx(index), & ! l + ! ny(index), & ! m + ! nz(index)) ! n + ! + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + nx(index), & + ny(index), & + nz(index), & + nt(index) + ! + index = index + 1 + ! + end do + end do + end if + ! + end subroutine cart_gauss_function + ! + ! + ! + subroutine angmom_convert(l_name,l_value) + + use GenComms, ONLY: cq_abort + + implicit none + + character(len=1), intent(inout) :: l_name + integer, intent(out) :: l_value + ! + integer :: i, l, lambda + ! + ! if necessary convert lowercase to uppercase + do l = 0, size(l_name_lowercase)-1 + if ( l_name == l_name_lowercase(l)) then + l_name = l_name_uppercase(l) + end if + end do + ! + l_value = -1 + do l = 0, size(l_name_uppercase)-1 + if ( l_name == l_name_uppercase(l)) then + l_value = l + end if + end do + ! + if ( l_value == -1 ) then + call cq_abort('read_gto: error angular momentum convert') + end if + ! + !select case(l_name) + !case('S') + ! lambda = 0 + !case('P') + ! lambda = 1 + !case('D') + ! lambda = 2 + !case('F') + ! lambda = 3 + !case('G') + ! lambda = 4 + !case('H') + ! lambda = 5 + !case default + ! call cq_abort('read_gto: error angular momentum') + !end select + !l_value = lambda + + return + end subroutine angmom_convert + + +!!$ subroutine read_gto(inode,ionode,n_species) +!!$ +!!$ use gto_format, ONLY: gto +!!$ use species_module, ONLY: gto_file, species_label +!!$ use GenComms, ONLY: cq_abort, gcopy, my_barrier +!!$ use exx_erigto, ONLY: norm_gto, overlap_gto +!!$ +!!$ implicit none +!!$ +!!$ ! Arguments +!!$ integer, intent(in) :: inode, ionode, n_species +!!$ +!!$ ! Local variables +!!$ integer :: ios, match, tmp_int, gto_unit, nsp +!!$ character(len=256) :: match_atom +!!$ character(len=8) :: charx, chary, charz +!!$ +!!$ integer :: i, j, k, l, lambda +!!$ integer :: x, y, z, index, count +!!$ integer :: l1, m1, n1, l2, m2, n2 +!!$ real(double) :: x1, y1, z1 +!!$ real(double) :: x2, y2, z2 +!!$ real(double) :: test, norm, S_12, alpha1, alpha2 +!!$ +!!$ ! +!!$ ! gto_file(nsp) allocated in initial_read.module +!!$ ! gto(nsp) allocated in pseudo_tm_info +!!$ ! +!!$ +!!$ gto_unit = 1000 +!!$ +!!$ call start_timer(tmr_std_initialisation) +!!$ +!!$ species_loop: do nsp = 1, n_species +!!$ +!!$ if(inode == ionode) then +!!$ +!!$ gto_file(nsp) = trim(species_label(nsp))//trim('.gto') +!!$ gto(nsp)%label = trim(species_label(nsp)) +!!$ ! +!!$ open(unit=gto_unit,file=gto_file(nsp),status="old",action="read", & +!!$ iostat=ios,position="rewind") +!!$ if(ios /= 0) call cq_abort('read_gto: failed to open input file') +!!$ ! +!!$ !call gcopy(gto(nsp)%label,2) +!!$ ! +!!$ match = 0 +!!$ count = 1 +!!$ ! +!!$ do while (match == 0) +!!$ read(unit=gto_unit,fmt=*,iostat=ios) match_atom +!!$ match_atom = trim(match_atom) +!!$ if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) +!!$ if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) +!!$ if (match_atom == gto(nsp)%label) then +!!$ match = 1 +!!$ end if +!!$ end do +!!$ ! +!!$ read(gto_unit,fmt=*,iostat=ios) gto(nsp)%nshell +!!$ if (ios < 0) call cq_abort('read_gto: end error GTO data file',gto_unit) +!!$ if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) +!!$ ! +!!$ write(*,*) +!!$ write(*,fmt='("#### read GTO for ",A2,"/nshell =",I3," ####")') gto(nsp)%label, gto(nsp)%nshell +!!$ ! +!!$ !write(*,fmt='(2x,"nshell = ",I3)') gto(nsp)%nshell +!!$ ! +!!$ end if +!!$ ! +!!$ call gcopy(gto(nsp)%label,2) +!!$ call gcopy(gto(nsp)%nshell) +!!$ ! +!!$ allocate(gto(nsp)%shell(gto(nsp)%nshell)) +!!$ !print*, 'node', inode, allocated(gto(nsp)%shell), size(gto(nsp)%shell) +!!$ ! +!!$ ! +!!$ gto(nsp)%nprim = 0 +!!$ gto(nsp)%nang = 0 +!!$ ! +!!$ shell_loop: do i = 1, gto(nsp)%nshell +!!$ ! +!!$ if(inode == ionode) then +!!$ ! +!!$ read(gto_unit,fmt=*,iostat=ios) & +!!$ gto(nsp)%shell(i)%t, & ! type s,p,sp,d,f... +!!$ gto(nsp)%shell(i)%n, & ! number of primitive +!!$ gto(nsp)%shell(i)%f ! scaling factor +!!$ if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) +!!$ if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) +!!$ ! +!!$ write(*,'(">>> shell ",I3)') i +!!$ write(*,'(2x,"type =",3x,A2)' ) gto(nsp)%shell(i)%t +!!$ write(*,'(2x,"scaling factor =",3x,F8.6)' ) gto(nsp)%shell(i)%f +!!$ +!!$ select case(gto(nsp)%shell(i)%t) +!!$ case('S') +!!$ lambda = 0 +!!$ !gto(nsp)%shell(i)%nn = 0 +!!$ !gto(nsp)%shell(i)%nf = 1 +!!$ case('P') +!!$ lambda = 1 +!!$ !gto(nsp)%shell(i)%nn = 1 +!!$ !gto(nsp)%shell(i)%nf = 3 +!!$ case('D') +!!$ lambda = 2 +!!$ !gto(nsp)%shell(i)%nn = 2 +!!$ !gto(nsp)%shell(i)%nf = 6 +!!$ case('F') +!!$ lambda = 3 +!!$ !gto(nsp)%shell(i)%nn = 3 +!!$ !gto(nsp)%shell(i)%nf = 10 +!!$ case('G') +!!$ lambda = 4 +!!$ !gto(nsp)%shell(i)%nn = 4 +!!$ !gto(nsp)%shell(i)%nf = 15 +!!$ case('H') +!!$ lambda = 5 +!!$ !gto(nsp)%shell(i)%nn = 5 +!!$ !gto(nsp)%shell(i)%nf = 24 +!!$ case default +!!$ call cq_abort('read_gto: error angular momentum',gto(nsp)%shell(i)%nn) +!!$ end select +!!$ ! +!!$ gto(nsp)%shell(i)%nn = lambda +!!$ gto(nsp)%shell(i)%nf = (lambda+1)*(lambda+2)/2 +!!$ gto(nsp)%nang = gto(nsp)%nang + gto(nsp)%shell(i)%nf +!!$ gto(nsp)%nprim = gto(nsp)%nprim + gto(nsp)%shell(i)%n*gto(nsp)%shell(i)%nf +!!$ ! +!!$ write(*,'(2x,"angular momentum l =",I3)') gto(nsp)%shell(i)%nn +!!$ write(*,'(2x,"number of values for m =",I3)') gto(nsp)%shell(i)%nf +!!$ write(*,'(2x,"number of primitives =",I3)') gto(nsp)%shell(i)%n +!!$ ! +!!$ ! +!!$ end if +!!$ ! +!!$ call gcopy(gto(nsp)%shell(i)%t,2) +!!$ call gcopy(gto(nsp)%shell(i)%n ) +!!$ call gcopy(gto(nsp)%shell(i)%f ) +!!$ call gcopy(gto(nsp)%shell(i)%nn ) +!!$ call gcopy(gto(nsp)%shell(i)%nf ) +!!$ ! +!!$ allocate(gto(nsp)%shell(i)%ak( gto(nsp)%shell(i)%n )) +!!$ allocate(gto(nsp)%shell(i)%dk( gto(nsp)%shell(i)%n )) +!!$ allocate(gto(nsp)%shell(i)%Nk( gto(nsp)%shell(i)%n,gto(nsp)%shell(i)%nf )) +!!$ ! +!!$ allocate(gto(nsp)%shell(i)%nx( gto(nsp)%shell(i)%nf )) +!!$ allocate(gto(nsp)%shell(i)%ny( gto(nsp)%shell(i)%nf )) +!!$ allocate(gto(nsp)%shell(i)%nz( gto(nsp)%shell(i)%nf )) +!!$ allocate(gto(nsp)%shell(i)%nt( gto(nsp)%shell(i)%nf )) +!!$ allocate(gto(nsp)%shell(i)%norm( gto(nsp)%shell(i)%nf )) +!!$ ! +!!$ prim_loop: do j = 1, gto(nsp)%shell(i)%n +!!$ ! +!!$ if(inode == ionode) then +!!$ +!!$ read(gto_unit,fmt=*,iostat=ios) & +!!$ gto(nsp)%shell(i)%ak(j), & +!!$ gto(nsp)%shell(i)%dk(j) +!!$ if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) +!!$ if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) +!!$ +!!$ write(*,'(2x,"primitive",x,"(a",I3,", d",I3,") = (",F14.8,x,F14.8,")")') j, j, & +!!$ gto(nsp)%shell(i)%ak(j), & +!!$ gto(nsp)%shell(i)%dk(j) +!!$ +!!$ !write(*,'(6x,"(a",I3,", d",I3,") = (",F14.8,x,F14.8,")")') j, j, & +!!$ !gto(nsp)%shell(i)%ak(j), & +!!$ !gto(nsp)%shell(i)%dk(j) +!!$ end if +!!$ ! +!!$ call gcopy(gto(nsp)%shell(i)%ak(j)) +!!$ call gcopy(gto(nsp)%shell(i)%dk(j)) +!!$ ! +!!$ index = 1 +!!$ lambda = gto(nsp)%shell(i)%nn +!!$ do x = 0, lambda +!!$ do y = 0, lambda - x +!!$ z = lambda - (x + y) +!!$ ! +!!$ if(inode == ionode) then +!!$ ! Exponents for Cartesian Gaussian functions +!!$ gto(nsp)%shell(i)%nx(index) = x!x +!!$ gto(nsp)%shell(i)%ny(index) = y!y +!!$ gto(nsp)%shell(i)%nz(index) = z!z +!!$ ! +!!$ end if +!!$ ! +!!$ charx = '' ; chary = '' ; charz = '' +!!$ if (x > 0) then +!!$ do k = 1, x +!!$ charx = trim(charx)//'x' +!!$ end do +!!$ end if +!!$ if (y > 0) then +!!$ do k = 1, y +!!$ chary = trim(chary)//'y' +!!$ end do +!!$ end if +!!$ if (z > 0) then +!!$ do k = 1, z +!!$ charz = trim(charz)//'z' +!!$ end do +!!$ end if +!!$ ! +!!$ if(inode == ionode) then +!!$ ! +!!$ gto(nsp)%shell(i)%nt(index) = & +!!$ trim(gto(nsp)%shell(i)%t)//trim(charx)//trim(chary)//trim(charz) +!!$ ! +!!$ end if +!!$ ! +!!$ call gcopy(gto(nsp)%shell(i)%nt(index),16) +!!$ ! +!!$ if(inode == ionode) then +!!$ ! Compute the norm of each Cartesian components +!!$ +!!$ gto(nsp)%shell(i)%Nk(j,index) = norm_gto( & +!!$ gto(nsp)%shell(i)%ak(j), & ! alpha +!!$ gto(nsp)%shell(i)%nx(index), & ! l +!!$ gto(nsp)%shell(i)%ny(index), & ! m +!!$ gto(nsp)%shell(i)%nz(index)) ! n +!!$ ! +!!$ write(*,'(6x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A6,"/","norm = ",F14.8,I8)') & +!!$ gto(nsp)%shell(i)%nx(index), & +!!$ gto(nsp)%shell(i)%ny(index), & +!!$ gto(nsp)%shell(i)%nz(index), & +!!$ gto(nsp)%shell(i)%nt(index), & +!!$ gto(nsp)%shell(i)%Nk(j,index), index +!!$ +!!$ end if +!!$ ! +!!$ call gcopy(gto(nsp)%shell(i)%Nk(j,index)) +!!$ ! +!!$ index = index + 1 +!!$ count = count + 1 +!!$ ! +!!$ end do +!!$ end do +!!$ ! +!!$ end do prim_loop +!!$ ! +!!$ if(inode == ionode) then +!!$ ! +!!$ gto(nsp)%shell(i)%norm(:) = zero +!!$ ! +!!$ do j = 1, gto(nsp)%shell(i)%n +!!$ ! +!!$ do k = 1, gto(nsp)%shell(i)%n +!!$ +!!$ do l = 1, gto(nsp)%shell(i)%nf +!!$ +!!$ alpha1 = gto(nsp)%shell(i)%ak(j) +!!$ l1 = gto(nsp)%shell(i)%nx(l) +!!$ m1 = gto(nsp)%shell(i)%ny(l) +!!$ n1 = gto(nsp)%shell(i)%nz(l) +!!$ x1 = zero ; y1 = zero ; z1 = zero +!!$ +!!$ alpha2 = gto(nsp)%shell(i)%ak(k) +!!$ l2 = gto(nsp)%shell(i)%nx(l) +!!$ m2 = gto(nsp)%shell(i)%ny(l) +!!$ n2 = gto(nsp)%shell(i)%nz(l) +!!$ x2 = zero ; y2 = zero ; z2 = zero +!!$ +!!$ S_12 = overlap_gto(alpha1,l1,m1,n1,x1,y1,z1, & +!!$ alpha2,l2,m2,n2,x2,y2,z2) +!!$ +!!$ !print*, j, k, l1, m1, n1, l2, m2, n2, alpha1, alpha2, l, S_12 +!!$ +!!$ gto(nsp)%shell(i)%norm(l) = gto(nsp)%shell(i)%norm(l) + & +!!$ gto(nsp)%shell(i)%ak(j) * gto(nsp)%shell(i)%ak(k) * S_12 +!!$ ! +!!$ end do +!!$ ! +!!$ end do +!!$ ! +!!$ end do +!!$ ! +!!$ end if +!!$ ! +!!$ if(inode == ionode) then +!!$ ! +!!$ write(*,'(2x,"number of angular funtions = ",I3)') gto(nsp)%shell(i)%nf +!!$ ! +!!$ do l = 1, gto(nsp)%shell(i)%nf +!!$ write(*,'(2x,"norm =",F12.6)') gto(nsp)%shell(i)%norm(l) +!!$ end do +!!$ ! +!!$ end if +!!$ ! +!!$ call gcopy( gto(nsp)%shell(i)%norm, gto(nsp)%shell(i)%nf) +!!$ ! +!!$ ! +!!$ end do shell_loop +!!$ +!!$ if(inode == ionode) then +!!$ ! +!!$ write(*,'(">>> total number of angular functions =",I10)') gto(nsp)%nang +!!$ write(*,'(">>> total number of primitives =",I10)') gto(nsp)%nprim +!!$ ! +!!$ close(unit=gto_unit,iostat=ios) +!!$ if(ios /= 0) call cq_abort('read_gto: failed to close input file',gto_unit) +!!$ end if +!!$ +!!$ call gcopy(gto(nsp)%nang ) +!!$ call gcopy(gto(nsp)%nprim) +!!$ +!!$ end do species_loop +!!$ +!!$ call stop_timer(tmr_std_initialisation) +!!$ +!!$ return +!!$ end subroutine read_gto + ! +end module read_gto_info diff --git a/src/species_module.f90 b/src/species_module.f90 index d452ade18..23349d5d6 100644 --- a/src/species_module.f90 +++ b/src/species_module.f90 @@ -43,6 +43,8 @@ !! Added charge_up and charge_dn !! 2017/11/27 15:50 dave !! Added NA projector count per species +!! 2020/01/14 17:27 Lionel +!! Added gto_files !! SOURCE !! module species_module @@ -61,6 +63,7 @@ module species_module character(len=50), allocatable, dimension(:) :: ps_file character(len=40), allocatable, dimension(:) :: ch_file character(len=40), allocatable, dimension(:) :: phi_file + character(len=40), allocatable, dimension(:) :: gto_file ! character(len=30), allocatable, dimension(:) :: species_label character(len=80), allocatable, dimension(:) :: species_file diff --git a/src/store_matrix_module.f90 b/src/store_matrix_module.f90 index 1bf28dd34..811998d00 100644 --- a/src/store_matrix_module.f90 +++ b/src/store_matrix_module.f90 @@ -1549,4 +1549,136 @@ subroutine dump_XL() return end subroutine dump_XL !!*** + + ! ----------------------------------------------------------------------- + ! Subroutine write_Rij_MatrixElements + ! ----------------------------------------------------------------------- + + !!****f* store_matrix/write_Rij_MatrixElements * + !! + !! NAME + !! write_Rij_MatrixElements : made from dump_matrix2 + !! USAGE + !! call write_Rij_MatrixElements('K',matK,Hrange,n_matrix=nspin,index=10) + !! will generate the file "Kmatrix_plot.i10.p000000". + !! You can omit "index=10", then the default value of index = 00. + !! + !! At present, it prints out the matrix elements only for inode = 1 + !! (you can print out the matrix elements for all nodes, simply by + !! commenting out the IF statements + !! + !! PURPOSE + !! writes Rij and abs(MatElements(ij)) + !! INPUTS + !! + !! USES + !! + !! AUTHOR + !! Tsuyoshi Miyazaki + !! CREATION DATE + !! 2024/08/30 + !! MODIFICATION + !! + !! SOURCE + !! + subroutine write_Rij_MatrixElements(stub,matA,range,n_matrix,index) + + use GenComms, ONLY: inode, ionode, cq_abort + use global_module, ONLY: numprocs, id_glob + use io_module, ONLY: get_file_name, get_file_name_2rank + use global_module, ONLY: rcellx, rcelly, rcellz + + implicit none + + ! Passed variables + character(len=*),intent(in) :: stub + integer,intent(in) :: n_matrix + integer,intent(in) :: matA(n_matrix) + integer,intent(in) :: range + integer,optional,intent(in) :: index + + ! Local variables + type(matrix_store):: tmp_matrix_store + integer :: lun, iprim, nprim, jmax, jj, ibeg, jbeta_alpha, len, istat + character(80) :: file_name + integer :: index_local, nn + integer :: ibeg2, n1, n2, nspin_local + real(double) :: Rij(1:3), Rij_2 + + index_local=0; if(present(index)) index_local=index + + IF(INODE == IONODE) THEN + + ! set_matrix_store : build tmp_matrix_store + call set_matrix_store(stub,matA,range,n_matrix,tmp_matrix_store) + + ! Actual Dump (from dump_matrix2) + ! First, get the name of a file based upon the node ID or rank. + if(flag_MatrixFile_RankFromZero) then + call get_file_name_2rank(stub//'matrix_plot',file_name,index_local,myid) + else + call get_file_name_2rank(stub//'matrix_plot',file_name,index_local,inode) + endif + call io_assign(lun) + + open (lun,file=file_name,form='formatted') + + ! 1. node ID, no. of PS of atoms "i". + nprim=tmp_matrix_store%n_prim + write (lun,*) "# inode,nprim = ",inode, nprim + ! 2. no. of alpha for each "i". + write (lun,*) "# n_alpha = ",tmp_matrix_store%nsf_spec_i(1:nprim) + ! NOTE: The followings are written out with neighbour-labelling + ! 3. no. of the neighbours "j" for each "i". + ! 4. no. of "neighbour-j x beta" for each "i". + ! 5. no. of matrices whose elements will be printed out + !write (lun,*) tmp_matrix_store%nspin + + !I will change the order of dumping in the following, later. 2016/09/30: TM@UCL + if(nprim .GT. 0) then + do iprim=1,nprim + jmax = tmp_matrix_store%jmax_i(iprim) + ibeg = tmp_matrix_store%ibeg_Rij(iprim) + !write (lun,*) tmp_matrix_store%idglob_i(iprim) + !write (lun,*) tmp_matrix_store%beta_j(ibeg:ibeg+jmax-1) + !write (lun,*) tmp_matrix_store%idglob_j(ibeg:ibeg+jmax-1) + + ibeg2 = tmp_matrix_store%ibeg_data_matrix(iprim) + jbeta_alpha=0 + + do jj=1,jmax + Rij(1:3) = tmp_matrix_store%vec_Rij(1:3,ibeg+jj-1) + Rij(1) = Rij(1)*rcellx + Rij(2) = Rij(2)*rcelly + Rij(3) = Rij(3)*rcellz + Rij_2 = Rij(1)**2 + Rij(2)**2 + Rij(3)**2 + nspin_local=tmp_matrix_store%nspin + do n2=1,tmp_matrix_store%beta_j(ibeg+jj-1) + do n1=1,tmp_matrix_store%nsf_spec_i(iprim) + jbeta_alpha=jbeta_alpha+1 + write (lun,fmt='(2x,2e20.10)') sqrt(Rij_2), abs(tmp_matrix_store%data_matrix(ibeg2+jbeta_alpha-1,1:nspin_local)) + enddo + enddo + enddo !jj=1,jmax + + if(iprim < nprim) then + len = tmp_matrix_store%ibeg_data_matrix(iprim+1)-tmp_matrix_store%ibeg_data_matrix(iprim) + else + len = tmp_matrix_store%matrix_size-tmp_matrix_store%ibeg_data_matrix(iprim)+1 + endif + write(*,*) ' Subroutine: write_Rij_MatrixElements :: iprim, jbeta_alpha, len = ',iprim,jbeta_alpha,len + enddo !iprim=1,nprim + endif ! (nprim .GT. 0) + + ! Close the file in the end. + call io_close(lun) + + ! free_matrix_store : free tmp_matrix_store + call free_matrix_store(tmp_matrix_store) + + ENDIF ! (INODE == IONODE) + + return + end subroutine write_Rij_MatrixElements + end module store_matrix diff --git a/src/system/system.archer2.make b/src/system/system.archer2.make new file mode 100644 index 000000000..e7bfd6fdd --- /dev/null +++ b/src/system/system.archer2.make @@ -0,0 +1,57 @@ +# This is a system-specific makefile for ARCHER2. +# See https://docs.archer2.ac.uk/ for user documentation +# This requires the gnu programming environment +# and the cray-libsci and cray-fftw modules +# Starting from default modules, use +# module swap PrgEnv-cray PrgEnv-gnu +# module load cray-fftw + +# Set compilers +FC=mpif90 + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS=-fopenmp +# Set this to "OMP_DUMMY = " if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY= + +# Set BLAS and LAPACK libraries +BLAS= +# Full scalapack library call; remove -lscalapack if using dummy diag module. +# If using OpenMPI, use -lscalapack-openmpi instead. +# If using Cray-libsci, use -llibsci_cray_mpi instead. +SCALAPACK= + +# LibXC: choose between LibXC compatibility below or Conquest XC library + +# Conquest XC library +XC_LIBRARY = CQ +XC_LIB = +XC_COMPFLAGS = + +# LibXC compatibility. Archer2 doesn't provide a module for LibXC, to use it +# install it under your user directory and link as in the example below +#XC_LIBRARY = LibXC_v5 +#XC_LIB = -L/mnt/lustre/a2fs-work2/work/ecseah10/ecseah10/tk-ecse08/excalibur-tests/benchmarks/spack/archer2/compute-node/opt/linux-sles15-zen2/gcc-11.2.0/libxc-5.2.3-sq6g4ckyvauupz6rfd2f5uwqp47cb5bl/lib -lxcf90 -lxc +#XC_COMPFLAGS = -I/mnt/lustre/a2fs-work2/work/ecseah10/ecseah10/tk-ecse08/excalibur-tests/benchmarks/spack/archer2/compute-node/opt/linux-sles15-zen2/gcc-11.2.0/libxc-5.2.3-sq6g4ckyvauupz6rfd2f5uwqp47cb5bl/include + +# Set FFT library +FFT_LIB=-L$(FFTW_ROOT)/lib -lfftw3 +FFT_OBJ=fft_fftw3.o + +LIBS= $(FFT_LIB) $(XC_LIB) $(BLAS) + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -O3 -fallow-argument-mismatch -fopenmp $(XC_COMPFLAGS) + +# Linking flags +LINKFLAGS= -fopenmp -L$(LIBSCI_BASE_DIR)/gnu/9.1/x86_64/lib -lsci_gnu_mpi -lsci_gnu + + +# Matrix multiplication kernel type +MULT_KERN = ompGemm_m +# Use dummy DiagModule or not +DIAG_DUMMY = diff --git a/src/system/system.cosma.make b/src/system/system.cosma.make new file mode 100644 index 000000000..965007117 --- /dev/null +++ b/src/system/system.cosma.make @@ -0,0 +1,40 @@ +# system.make for cosma8 (apr 2023) +# For user docs see https://cosma.readthedocs.io/en/latest/ +# This has been tested using the following modules: +# module load intel_comp/2022.3.0 compiler mpi mkl +# module load fftw/3.3.10cosma8 + + +# Set compilers +FC=mpif90 +F77=mpif77 + +# Linking flags +LINKFLAGS= ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl -fopenmp +ARFLAGS= + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -g -fopenmp -O3 $(XC_COMPFLAGS) -I${MKLROOT}/include/intel64/lp64 -I"${MKLROOT}/include" -fno-omit-frame-pointer -xHost +COMPFLAGS_F77= $(COMPFLAGS) + +# LibXC compatibility (LibXC below) or Conquest XC library + +# Conquest XC library +XC_LIBRARY = CQ +XC_LIB = +XC_COMPFLAGS = + +# Set FFT library +FFT_LIB=-lmkl_rt +FFT_OBJ=fft_fftw3.o + +# Full library call; remove scalapack if using dummy diag module +LIBS= $(FFT_LIB) $(XC_LIB) + +# Matrix multiplication kernel type +MULT_KERN = default +# Use dummy DiagModule or not +DIAG_DUMMY = + + diff --git a/src/system/system.mac.make b/src/system/system.mac.make new file mode 100644 index 000000000..99a0e1434 --- /dev/null +++ b/src/system/system.mac.make @@ -0,0 +1,56 @@ +# This is an example system-specific makefile. You will need to adjust +# it for the actual system you are running on. + +# Set compilers +FC=/opt/homebrew/bin/mpifort + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS= -fopenmp +# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY = + +# Set BLAS and LAPACK libraries +# MacOS X +# BLAS= -lvecLibFort +# Intel MKL use the Intel tool +# Generic +BLAS= -llapack -lblas +# Full scalapack library call; remove -lscalapack if using dummy diag module. +# If using OpenMPI, use -lscalapack-openmpi instead. +# If using Cray-libsci, use -llibsci_cray_mpi instead. +SCALAPACK = -lscalapack + +# LibXC: choose between LibXC compatibility below or Conquest XC library + +# Conquest XC library +#XC_LIBRARY = CQ +#XC_LIB = +#XC_COMPFLAGS = + +# LibXC compatibility +# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) +#XC_LIBRARY = LibXC_v4 +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I/opt/homebrew/Cellar/libxc/6.2.2/include + +# Set FFT library +FFT_LIB=-lfftw3 +FFT_OBJ=fft_fftw3.o + +LIBS= $(FFT_LIB) $(XC_LIB) $(SCALAPACK) $(BLAS) + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -fallow-argument-mismatch -O3 $(OMPFLAGS) $(XC_COMPFLAGS) -I/opt/homebrew/Cellar/openblas/0.3.27/include -I/opt/homebrew/Cellar/lapack/3.12.0/include -I/opt/homebrew/Cellar/fftw/3.3.10_1/include + +# Linking flags +LINKFLAGS= $(OMPFLAGS) -L/opt/homebrew/Cellar/openblas/0.3.27/lib -L/opt/homebrew/Cellar/lapack/3.12.0/lib -L/opt/homebrew/Cellar/fftw/3.3.10_1/lib -L/opt/homebrew/Cellar/libxc/6.2.2/lib -L/opt/homebrew/Cellar/scalapack/2.2.0_1/lib + +# Matrix multiplication kernel type +MULT_KERN = default +# Use dummy DiagModule or not +DIAG_DUMMY = diff --git a/src/system/system.myriad.make b/src/system/system.myriad.make new file mode 100644 index 000000000..74ddec687 --- /dev/null +++ b/src/system/system.myriad.make @@ -0,0 +1,63 @@ +# This is a system.make file for the UCL Myriad machine. See +# https://www.rc.ucl.ac.uk/docs/Clusters/Myriad/ for details +# module load gcc-libs/10.2.0 +# module load compilers/intel/2022.2 +# module load mpi/intel/2021.6.0 +# module load libxc/6.2.2/intel-2022 + +# Set compilers +FC=mpif90 +F77=mpif77 + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS= -fopenmp + +# Set BLAS and LAPACK libraries +# MacOS X +# BLAS= -lvecLibFort +# Intel MKL use the Intel tool +# Generic +#BLAS= -llapack -lblas + +# LibXC: choose between LibXC compatibility below or Conquest XC library + +# Conquest XC library +#XC_LIBRARY = CQ +#XC_LIB = +#XC_COMPFLAGS = + +# LibXC compatibility +# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I/usr/local/include + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include" +COMPFLAGS_F77= $(COMPFLAGS) + +# Set FFT library +FFT_LIB=-lmkl_rt +FFT_OBJ=fft_fftw3.o + +# Full library call; remove scalapack if using dummy diag module +# If using OpenMPI, use -lscalapack-openmpi instead. +#LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS) +LIBS= $(FFT_LIB) $(XC_LIB) + +# Linking flags +LINKFLAGS= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -ldl $(OMPFLAGS) $(XC_LIB) +ARFLAGS= + +# Matrix multiplication kernel type +MULT_KERN = ompGemm_m +# Use dummy DiagModule or not +DIAG_DUMMY = +# Use dummy omp_module or not. +# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY = + diff --git a/src/system/system.ubuntu.make b/src/system/system.ubuntu.make new file mode 100644 index 000000000..66e1f1006 --- /dev/null +++ b/src/system/system.ubuntu.make @@ -0,0 +1,47 @@ +# (2024/09/04) Makefile for Ubuntu +# Set compilers +FC=mpif90 + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS= +# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY = DUMMY + +# Set BLAS and LAPACK libraries +# MacOS X +# BLAS= -lvecLibFort +# Intel MKL use the Intel tool +# Generic +BLAS= -llapack -lblas +# Full scalapack library call; remove -lscalapack if using dummy diag module. +# If using OpenMPI, use -lscalapack-openmpi instead. +# If using Cray-libsci, use -llibsci_cray_mpi instead. +SCALAPACK = -lscalapack-openmpi + +# LibXC compatibility +# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) +# XC_LIBRARY = LibXC_v4 +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I${HOME}/local/include -I/usr/local/include + +# Set FFT library +FFT_LIB=-lfftw3 +FFT_OBJ=fft_fftw3.o + +LIBS= $(FFT_LIB) $(XC_LIB) $(SCALAPACK) $(BLAS) + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -O3 $(OMPFLAGS) $(XC_COMPFLAGS) -fallow-argument-mismatch + +# Linking flags +LINKFLAGS= -L${HOME}/local/lib -L/usr/local/lib $(OMPFLAGS) + +# Matrix multiplication kernel type +MULT_KERN = default +# Use dummy DiagModule or not +DIAG_DUMMY = \ No newline at end of file diff --git a/testsuite/.gitignore b/testsuite/.gitignore index 9e9eba2f1..2d316f004 100644 --- a/testsuite/.gitignore +++ b/testsuite/.gitignore @@ -5,3 +5,4 @@ Conquest_w* *.bib *.dat *.log +fort.* \ No newline at end of file diff --git a/testsuite/test_003_bulk_BTO_polarisation/Ba.ion b/testsuite/test_003_bulk_BTO_polarisation/Ba.ion index 4f24f591b..d2306074a 100644 --- a/testsuite/test_003_bulk_BTO_polarisation/Ba.ion +++ b/testsuite/test_003_bulk_BTO_polarisation/Ba.ion @@ -8,7 +8,7 @@ Hamann input file name: Ba.in (appended at end of file) Core radii (bohr) : l=0 2.150 l=1 1.900 l=2 2.150 3 valence shells : 5s 5p 6s - XC functional code : -001012 + XC functional code : 3 XC description : Perdew & Wang Includes partial core corrections diff --git a/testsuite/test_003_bulk_BTO_polarisation/O.ion b/testsuite/test_003_bulk_BTO_polarisation/O.ion index 87ae0e208..418d7d946 100644 --- a/testsuite/test_003_bulk_BTO_polarisation/O.ion +++ b/testsuite/test_003_bulk_BTO_polarisation/O.ion @@ -8,7 +8,7 @@ Hamann input file name: O.in (appended at end of file) Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.350 2 valence shells : 2s 2p - XC functional code : -001012 + XC functional code : 3 XC description : Perdew & Wang Includes partial core corrections diff --git a/testsuite/test_003_bulk_BTO_polarisation/Ti.ion b/testsuite/test_003_bulk_BTO_polarisation/Ti.ion index f3fdd3a84..5196782ff 100644 --- a/testsuite/test_003_bulk_BTO_polarisation/Ti.ion +++ b/testsuite/test_003_bulk_BTO_polarisation/Ti.ion @@ -8,7 +8,7 @@ Hamann input file name: Ti.in (appended at end of file) Core radii (bohr) : l=0 1.350 l=1 1.300 l=2 1.650 4 valence shells : 3s 3p 4s 3d - XC functional code : -001012 + XC functional code : 3 XC description : Perdew & Wang Includes partial core corrections diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_SZP_CQ.ion b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input new file mode 100644 index 000000000..aaf3cd3e8 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref new file mode 100644 index 000000000..69d76b9ff --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref @@ -0,0 +1,97 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/12/03 at 15:37 +0100 + Code was compiled on 2024/12/03 at 14:46 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.79157E-07 after 15 iterations + | Number of electrons = 12.000013 + |* Harris-Foulkes energy = -13.959870942283880 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 -0.0000000000 -0.0093924506 + force: 2 0.0000000000 -0.0000000000 0.0093924506 + force: 3 0.0921431811 0.0000000000 -0.0532306082 + force: 4 0.0921431811 -0.0000000000 0.0532306082 + force: 5 -0.0921431811 0.0000000000 0.0532306082 + force: 6 -0.0921431811 0.0000000000 -0.0532306082 + + force: Maximum force : 0.09214318(Ha/a0) on atom 5 in x direction + force: Force Residual: 0.08705543 Ha/a0 + force: Total stress: -1.65650483 -0.00122588 -1.29183090 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 147.712 MB + + Total run time was: 15.510 seconds diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..134fc4206 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2021/02/06 at 16:18 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255224 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641697 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099967 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto new file mode 100644 index 000000000..fb84513f9 --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto @@ -0,0 +1,14 @@ +C +3 +2S 3 2.0 0 + 3.0500154803 -0.8718503385 0.0000000000 + 0.1599863956 0.3605314379 0.0000000000 + 0.5242567425 0.8731953379 0.0000000000 +2P 3 2.0 0 + 0.1720417090 0.1855258456 0.0000000000 + 2.7272258524 1.7315939925 0.0000000000 + 0.7055493743 0.8775500569 0.0000000000 +3D 3 0.0 1 + 86.0321546336 0.6114404190 0.0000000000 + 3.6206685167 1.5850293864 0.0000000000 + 0.5229417354 0.5889629298 0.0000000000 diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_SZP_CQ.ion b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input new file mode 100644 index 000000000..1592f812a --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GTO T + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref new file mode 100644 index 000000000..c7ca7139f --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2023/11/30 at 18:50 +0100 + Code was compiled on 2023/11/30 at 17:50 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-164-ga1b33add + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.78125E-07 after 14 iterations + | Number of electrons = 12.000012 + |* Harris-Foulkes energy = -13.983024122331756 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 0.0000000000 0.0148165310 + force: 2 -0.0000000000 0.0000000000 -0.0148165310 + force: 3 0.0881663197 0.0000000000 -0.0516876916 + force: 4 0.0881663197 0.0000000000 0.0516876916 + force: 5 -0.0881663197 0.0000000000 0.0516876916 + force: 6 -0.0881663197 -0.0000000000 -0.0516876916 + + force: Maximum force : 0.08816632(Ha/a0) on atom 6 in x direction + force: Force Residual: 0.08388358 Ha/a0 + force: Total stress: -1.58499899 -0.00124317 -1.10220619 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 282.486 MB + + Total run time was: 54.395 seconds diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto new file mode 100644 index 000000000..bfd323fbb --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto @@ -0,0 +1,6 @@ +H +1 +1S 3 1.0 0 + 0.5275548833 0.6715259742 0.0000000000 + 2.7696756637 0.5826356048 0.0000000000 + 0.1171533321 0.3049461604 0.0000000000 diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..134fc4206 --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2021/02/06 at 16:18 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255224 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641697 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099967 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_SZP_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input new file mode 100644 index 000000000..86f74cd05 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.6 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref new file mode 100644 index 000000000..6e6b6a0f6 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref @@ -0,0 +1,97 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/12/03 at 15:41 +0100 + Code was compiled on 2024/12/03 at 14:46 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.79157E-07 after 15 iterations + | Number of electrons = 12.000013 + |* Harris-Foulkes energy = -13.959870942283889 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 -0.0000000000 -0.0093924506 + force: 2 0.0000000000 -0.0000000000 0.0093924506 + force: 3 0.0921431811 0.0000000000 -0.0532306082 + force: 4 0.0921431811 0.0000000000 0.0532306082 + force: 5 -0.0921431811 0.0000000000 0.0532306082 + force: 6 -0.0921431811 0.0000000000 -0.0532306082 + + force: Maximum force : 0.09214318(Ha/a0) on atom 5 in x direction + force: Force Residual: 0.08705543 Ha/a0 + force: Total stress: -1.65650483 -0.00122588 -1.29183090 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 148.349 MB + + Total run time was: 23.710 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..134fc4206 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2021/02/06 at 16:18 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255224 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641697 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099967 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/C_PBE_SZP_CQ.ion b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 + 1.23140678375 0.66687158021 + 1.24141822102 0.66123498037 + 1.25142965829 0.65558458817 + 1.26144109555 0.64992338943 + 1.27145253282 0.64425423601 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 + 1.31149828188 0.62155070145 + 1.32150971915 0.61588020659 + 1.33152115642 0.61021632467 + 1.34153259368 0.60456110105 + 1.35154403095 0.59891648268 + 1.36155546821 0.59328432186 + 1.37156690548 0.58766637985 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 + 1.40160121728 0.57091418635 + 1.41161265455 0.56536903127 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 + 1.44164696634 0.54886929979 + 1.45165840361 0.54341868713 + 1.46166984088 0.53799458539 + 1.47168127814 0.53259801839 + 1.48169271541 0.52722995118 + 1.49170415268 0.52189129227 + 1.50171558994 0.51658289600 + 1.51172702721 0.51130556460 + 1.52173846447 0.50606005033 + 1.53174990174 0.50084705749 + 1.54176133901 0.49566724435 + 1.55177277627 0.49052122500 + 1.56178421354 0.48540957118 + 1.57179565081 0.48033281399 + 1.58180708807 0.47529144554 + 1.59181852534 0.47028592061 + 1.60182996261 0.46531665816 + 1.61184139987 0.46038404279 + 1.62185283714 0.45548842627 + 1.63186427440 0.45063012880 + 1.64187571167 0.44580944046 + 1.65188714894 0.44102662238 + 1.66189858620 0.43628190806 + 1.67191002347 0.43157550453 + 1.68192146074 0.42690759344 + 1.69193289800 0.42227833226 + 1.70194433527 0.41768785525 + 1.71195577253 0.41313627453 + 1.72196720980 0.40862368103 + 1.73197864707 0.40415014546 + 1.74199008433 0.39971571920 + 1.75200152160 0.39532043517 + 1.76201295887 0.39096430870 + 1.77202439613 0.38664733830 + 1.78203583340 0.38236950647 + 1.79204727066 0.37813078042 + 1.80205870793 0.37393111281 + 1.81207014520 0.36977044244 + 1.82208158246 0.36564869491 + 1.83209301973 0.36156578325 + 1.84210445700 0.35752160855 + 1.85211589426 0.35351606056 + 1.86212733153 0.34954901824 + 1.87213876879 0.34562035031 + 1.88215020606 0.34172991577 + 1.89216164333 0.33787756444 + 1.90217308059 0.33406313738 + 1.91218451786 0.33028646743 + 1.92219595513 0.32654737960 + 1.93220739239 0.32284569154 + 1.94221882966 0.31918121391 + 1.95223026692 0.31555375084 + 1.96224170419 0.31196310022 + 1.97225314146 0.30840905418 + 1.98226457872 0.30489139933 + 1.99227601599 0.30140991718 + 2.00228745326 0.29796438442 + 2.01229889052 0.29455457324 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 + 2.05234463959 0.28126784712 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 + 2.10240182592 0.26543429267 + 2.11241326319 0.26236837662 + 2.12242470045 0.25933545654 + 2.13243613772 0.25633527074 + 2.14244757498 0.25336755607 + 2.15245901225 0.25043204811 + 2.16247044952 0.24752848130 + 2.17248188678 0.24465658917 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 + 2.20251619858 0.23622828454 + 2.21252763585 0.23348041207 + 2.22253907311 0.23076287245 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 + 2.26258482218 0.22019065641 + 2.27259625945 0.21762074230 + 2.28260769671 0.21507954675 + 2.29261913398 0.21256680179 + 2.30263057124 0.21008223997 + 2.31264200851 0.20762559449 + 2.32265344578 0.20519659926 + 2.33266488304 0.20279498895 + 2.34267632031 0.20042049910 + 2.35268775758 0.19807286617 + 2.36269919484 0.19575182758 + 2.37271063211 0.19345712183 + 2.38272206938 0.19118848848 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 + 2.41275638117 0.18453643631 + 2.42276781844 0.18236951224 + 2.43277925571 0.18022737676 + 2.44279069297 0.17810977712 + 2.45280213024 0.17601646195 + 2.46281356751 0.17394718134 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 + 2.49284787930 0.16788107057 + 2.50285931657 0.16590545960 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 + 2.54290506564 0.15822869993 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 + 2.59296225197 0.14912281781 + 2.60297368923 0.14736466808 + 2.61298512650 0.14562699819 + 2.62299656377 0.14390958499 + 2.63300800103 0.14221220712 + 2.64301943830 0.14053464503 + 2.65303087556 0.13887668099 + 2.66304231283 0.13723809910 + 2.67305375010 0.13561868528 + 2.68306518736 0.13401822729 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 + 2.72311093643 0.12780177314 + 2.73312237369 0.12629297504 + 2.74313381096 0.12480189794 + 2.75314524823 0.12332834250 + 2.76315668549 0.12187211117 + 2.77316812276 0.12043300828 + 2.78317956003 0.11901083996 + 2.79319099729 0.11760541419 + 2.80320243456 0.11621654077 + 2.81321387183 0.11484403130 + 2.82322530909 0.11348769921 + 2.83323674636 0.11214735975 + 2.84324818362 0.11082282994 + 2.85325962089 0.10951392863 + 2.86327105816 0.10822047644 + 2.87328249542 0.10694229576 + 2.88329393269 0.10567921078 + 2.89330536996 0.10443104743 + 2.90331680722 0.10319763343 + 2.91332824449 0.10197879821 + 2.92333968175 0.10077437296 + 2.93335111902 0.09958419061 + 2.94336255629 0.09840808578 + 2.95337399355 0.09724589483 + 2.96338543082 0.09609745581 + 2.97339686809 0.09496260845 + 2.98340830535 0.09384119418 + 2.99341974262 0.09273305609 + 3.00343117988 0.09163803892 + 3.01344261715 0.09055598906 + 3.02345405442 0.08948675456 + 3.03346549168 0.08843018506 + 3.04347692895 0.08738613184 + 3.05348836622 0.08635444777 + 3.06349980348 0.08533498731 + 3.07351124075 0.08432760651 + 3.08352267801 0.08333216296 + 3.09353411528 0.08234851584 + 3.10354555255 0.08137652584 + 3.11355698981 0.08041605520 + 3.12356842708 0.07946696767 + 3.13357986435 0.07852912850 + 3.14359130161 0.07760240446 + 3.15360273888 0.07668666377 + 3.16361417615 0.07578177613 + 3.17362561341 0.07488761269 + 3.18363705068 0.07400404605 + 3.19364848794 0.07313095024 + 3.20365992521 0.07226820071 + 3.21367136248 0.07141567430 + 3.22368279974 0.07057324927 + 3.23369423701 0.06974080524 + 3.24370567428 0.06891822319 + 3.25371711154 0.06810538547 + 3.26372854881 0.06730217578 + 3.27373998607 0.06650847913 + 3.28375142334 0.06572418185 + 3.29376286061 0.06494917159 + 3.30377429787 0.06418333727 + 3.31378573514 0.06342656911 + 3.32379717241 0.06267875859 + 3.33380860967 0.06193979843 + 3.34382004694 0.06120958261 + 3.35383148420 0.06048800633 + 3.36384292147 0.05977496602 + 3.37385435874 0.05907035930 + 3.38386579600 0.05837408500 + 3.39387723327 0.05768604310 + 3.40388867054 0.05700613478 + 3.41390010780 0.05633426237 + 3.42391154507 0.05567032934 + 3.43392298233 0.05501424028 + 3.44393441960 0.05436590092 + 3.45394585687 0.05372521810 + 3.46395729413 0.05309209975 + 3.47396873140 0.05246645488 + 3.48398016867 0.05184819358 + 3.49399160593 0.05123722700 + 3.50400304320 0.05063346735 + 3.51401448046 0.05003682788 + 3.52402591773 0.04944722285 + 3.53403735500 0.04886456755 + 3.54404879226 0.04828877829 + 3.55406022953 0.04771977235 + 3.56407166680 0.04715746801 + 3.57408310406 0.04660178451 + 3.58409454133 0.04605264208 + 3.59410597860 0.04550996186 + 3.60411741586 0.04497366597 + 3.61412885313 0.04444367745 + 3.62414029039 0.04391992024 + 3.63415172766 0.04340231921 + 3.64416316493 0.04289080013 + 3.65417460219 0.04238528965 + 3.66418603946 0.04188571530 + 3.67419747673 0.04139200549 + 3.68420891399 0.04090408948 + 3.69422035126 0.04042189737 + 3.70423178852 0.03994536012 + 3.71424322579 0.03947440951 + 3.72425466306 0.03900897814 + 3.73426610032 0.03854899941 + 3.74427753759 0.03809440755 + 3.75428897486 0.03764513755 + 3.76430041212 0.03720112521 + 3.77431184939 0.03676230708 + 3.78432328665 0.03632862049 + 3.79433472392 0.03590000352 + 3.80434616119 0.03547639499 + 3.81435759845 0.03505773449 + 3.82436903572 0.03464396228 + 3.83438047299 0.03423501941 + 3.84439191025 0.03383084758 + 3.85440334752 0.03343138923 + 3.86441478478 0.03303658749 + 3.87442622205 0.03264638616 + 3.88443765932 0.03226072975 + 3.89444909658 0.03187956341 + 3.90446053385 0.03150283296 + 3.91447197112 0.03113048488 + 3.92448340838 0.03076246631 + 3.93449484565 0.03039872500 + 3.94450628292 0.03003920935 + 3.95451772018 0.02968386838 + 3.96452915745 0.02933265172 + 3.97454059471 0.02898550962 + 3.98455203198 0.02864239292 + 3.99456346925 0.02830325306 + 4.00457490651 0.02796804207 + 4.01458634378 0.02763671255 + 4.02459778105 0.02730921768 + 4.03460921831 0.02698551120 + 4.04462065558 0.02666554742 + 4.05463209284 0.02634928119 + 4.06464353011 0.02603666791 + 4.07465496738 0.02572766351 + 4.08466640464 0.02542222447 + 4.09467784191 0.02512030777 + 4.10468927918 0.02482187094 + 4.11470071644 0.02452687200 + 4.12471215371 0.02423526948 + 4.13472359097 0.02394702241 + 4.14473502824 0.02366209033 + 4.15474646551 0.02338043323 + 4.16475790277 0.02310201163 + 4.17476934004 0.02282678649 + 4.18478077731 0.02255471925 + 4.19479221457 0.02228577182 + 4.20480365184 0.02201990656 + 4.21481508910 0.02175708629 + 4.22482652637 0.02149727428 + 4.23483796364 0.02124043422 + 4.24484940090 0.02098653027 + 4.25486083817 0.02073552698 + 4.26487227544 0.02048738937 + 4.27488371270 0.02024208285 + 4.28489514997 0.01999957324 + 4.29490658723 0.01975982681 + 4.30491802450 0.01952281018 + 4.31492946177 0.01928849041 + 4.32494089903 0.01905683494 + 4.33495233630 0.01882781161 + 4.34496377357 0.01860138862 + 4.35497521083 0.01837753457 + 4.36498664810 0.01815621844 + 4.37499808537 0.01793740957 + 4.38500952263 0.01772107767 + 4.39502095990 0.01750719280 + 4.40503239716 0.01729572540 + 4.41504383443 0.01708664624 + 4.42505527170 0.01687992645 + 4.43506670896 0.01667553750 + 4.44507814623 0.01647345121 + 4.45508958350 0.01627363972 + 4.46510102076 0.01607607551 + 4.47511245803 0.01588073138 + 4.48512389529 0.01568758046 + 4.49513533256 0.01549659619 + 4.50514676983 0.01530775234 + 4.51515820709 0.01512102298 + 4.52516964436 0.01493638249 + 4.53518108163 0.01475380554 + 4.54519251889 0.01457326713 + 4.55520395616 0.01439474253 + 4.56521539342 0.01421820730 + 4.57522683069 0.01404363730 + 4.58523826796 0.01387100869 + 4.59524970522 0.01370029787 + 4.60526114249 0.01353148155 + 4.61527257976 0.01336453670 + 4.62528401702 0.01319944057 + 4.63529545429 0.01303617068 + 4.64530689155 0.01287470479 + 4.65531832882 0.01271502095 + 4.66532976609 0.01255709745 + 4.67534120335 0.01240091283 + 4.68535264062 0.01224644590 + 4.69536407789 0.01209367571 + 4.70537551515 0.01194258154 + 4.71538695242 0.01179314293 + 4.72539838969 0.01164533965 + 4.73540982695 0.01149915171 + 4.74542126422 0.01135455935 + 4.75543270148 0.01121154304 + 4.76544413875 0.01107008347 + 4.77545557602 0.01093016156 + 4.78546701328 0.01079175846 + 4.79547845055 0.01065485553 + 4.80548988782 0.01051943433 + 4.81550132508 0.01038547666 + 4.82551276235 0.01025296452 + 4.83552419961 0.01012188011 + 4.84553563688 0.00999220585 + 4.85554707415 0.00986392434 + 4.86555851141 0.00973701840 + 4.87556994868 0.00961147104 + 4.88558138595 0.00948726546 + 4.89559282321 0.00936438507 + 4.90560426048 0.00924281344 + 4.91561569774 0.00912253435 + 4.92562713501 0.00900353177 + 4.93563857228 0.00888578983 + 4.94565000954 0.00876929285 + 4.95566144681 0.00865402535 + 4.96567288408 0.00853997199 + 4.97568432134 0.00842711763 + 4.98569575861 0.00831544729 + 4.99570719587 0.00820494615 + 5.00571863314 0.00809559959 + 5.01573007041 0.00798739312 + 5.02574150767 0.00788031243 + 5.03575294494 0.00777434337 + 5.04576438221 0.00766947194 + 5.05577581947 0.00756568431 + 5.06578725674 0.00746296680 + 5.07579869400 0.00736130588 + 5.08581013127 0.00726068817 + 5.09582156854 0.00716110044 + 5.10583300580 0.00706252962 + 5.11584444307 0.00696496275 + 5.12585588034 0.00686838706 + 5.13586731760 0.00677278990 + 5.14587875487 0.00667815874 + 5.15589019214 0.00658448122 + 5.16590162940 0.00649174510 + 5.17591306667 0.00639993827 + 5.18592450393 0.00630904877 + 5.19593594120 0.00621906477 + 5.20594737847 0.00612997454 + 5.21595881573 0.00604176651 + 5.22597025300 0.00595442922 + 5.23598169027 0.00586795134 + 5.24599312753 0.00578232167 + 5.25600456480 0.00569752911 + 5.26601600206 0.00561356270 + 5.27602743933 0.00553041159 + 5.28603887660 0.00544806505 + 5.29605031386 0.00536651246 + 5.30606175113 0.00528574332 + 5.31607318840 0.00520574723 + 5.32608462566 0.00512651392 + 5.33609606293 0.00504803322 + 5.34610750019 0.00497029505 + 5.35611893746 0.00489328947 + 5.36613037473 0.00481700662 + 5.37614181199 0.00474143675 + 5.38615324926 0.00466657022 + 5.39616468653 0.00459239749 + 5.40617612379 0.00451890910 + 5.41618756106 0.00444609571 + 5.42619899832 0.00437394807 + 5.43621043559 0.00430245703 + 5.44622187286 0.00423161353 + 5.45623331012 0.00416140860 + 5.46624474739 0.00409183336 + 5.47625618466 0.00402287904 + 5.48626762192 0.00395453694 + 5.49627905919 0.00388679845 + 5.50629049646 0.00381965506 + 5.51630193372 0.00375309834 + 5.52631337099 0.00368711993 + 5.53632480825 0.00362171158 + 5.54633624552 0.00355686510 + 5.55634768279 0.00349257240 + 5.56635912005 0.00342882545 + 5.57637055732 0.00336561632 + 5.58638199459 0.00330293714 + 5.59639343185 0.00324078013 + 5.60640486912 0.00317913759 + 5.61641630638 0.00311800188 + 5.62642774365 0.00305736544 + 5.63643918092 0.00299722079 + 5.64645061818 0.00293756051 + 5.65646205545 0.00287837726 + 5.66647349272 0.00281966377 + 5.67648492998 0.00276141283 + 5.68649636725 0.00270361731 + 5.69650780451 0.00264627015 + 5.70651924178 0.00258936433 + 5.71653067905 0.00253289293 + 5.72654211631 0.00247684907 + 5.73655355358 0.00242122593 + 5.74656499085 0.00236601679 + 5.75657642811 0.00231121494 + 5.76658786538 0.00225681377 + 5.77659930264 0.00220280672 + 5.78661073991 0.00214918727 + 5.79662217718 0.00209594898 + 5.80663361444 0.00204308547 + 5.81664505171 0.00199059039 + 5.82665648898 0.00193845747 + 5.83666792624 0.00188668049 + 5.84667936351 0.00183525328 + 5.85669080077 0.00178416972 + 5.86670223804 0.00173342376 + 5.87671367531 0.00168300937 + 5.88672511257 0.00163292060 + 5.89673654984 0.00158315154 + 5.90674798711 0.00153369633 + 5.91675942437 0.00148454915 + 5.92677086164 0.00143570423 + 5.93678229891 0.00138715587 + 5.94679373617 0.00133889839 + 5.95680517344 0.00129092615 + 5.96681661070 0.00124323359 + 5.97682804797 0.00119581516 + 5.98683948524 0.00114866537 + 5.99685092250 0.00110177877 + 6.00686235977 0.00105514995 + 6.01687379704 0.00100877354 + 6.02688523430 0.00096264421 + 6.03689667157 0.00091675668 + 6.04690810883 0.00087110570 + 6.05691954610 0.00082568606 + 6.06693098337 0.00078049259 + 6.07694242063 0.00073552015 + 6.08695385790 0.00069076364 + 6.09696529517 0.00064621802 + 6.10697673243 0.00060187824 + 6.11698816970 0.00055773931 + 6.12699960696 0.00051379629 + 6.13701104423 0.00047004425 + 6.14702248150 0.00042647830 + 6.15703391876 0.00038309358 + 6.16704535603 0.00033988526 + 6.17705679330 0.00029684851 + 6.18706823056 0.00025397853 + 6.19707966783 0.00021127066 + 6.20709110509 0.00016872021 + 6.21710254236 0.00012632252 + 6.22711397963 0.00008407297 + 6.23712541689 0.00004196698 + 6.24713685416 0.00000000000 + 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 + 0.09010293540 2.75005403754 + 0.10011437266 2.74025631863 + 0.11012580993 2.72947238191 + 0.12013724720 2.71771572722 + 0.13014868446 2.70500111545 + 0.14016012173 2.69134455741 + 0.15017155899 2.67676330010 + 0.16018299626 2.66127580993 + 0.17019443353 2.64490175269 + 0.18020587079 2.62766196992 + 0.19021730806 2.60957845151 + 0.20022874533 2.59067430422 + 0.21024018259 2.57097371595 + 0.22025161986 2.55050191570 + 0.23026305712 2.52928512900 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 + 0.28032024346 2.41300750003 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 + 0.31035455525 2.33616435732 + 0.32036599252 2.30955955934 + 0.33037742979 2.28251394048 + 0.34038886705 2.25506054400 + 0.35040030432 2.22723256780 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 + 0.38043461612 2.14183364089 + 0.39044605338 2.11283938644 + 0.40045749065 2.08363583334 + 0.41046892792 2.05425529839 + 0.42048036518 2.02472966002 + 0.43049180245 1.99509028116 + 0.44050323972 1.96536793555 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 + 0.48054898878 1.84623995568 + 0.49056042605 1.81653912895 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 + 0.53060617511 1.69883752474 + 0.54061761238 1.66980465973 + 0.55062904965 1.64097196693 + 0.56064048691 1.61235913505 + 0.57065192418 1.58398475886 + 0.58066336144 1.55586633821 + 0.59067479871 1.52802028182 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 + 0.62070911051 1.44626421995 + 0.63072054778 1.41965025714 + 0.64073198504 1.39337475916 + 0.65074342231 1.36744789106 + 0.66075485957 1.34187885694 + 0.67076629684 1.31667592873 + 0.68077773411 1.29184647622 + 0.69078917137 1.26739699798 + 0.70080060864 1.24333315305 + 0.71081204591 1.21965979282 + 0.72082348317 1.19638099285 + 0.73083492044 1.17350008452 + 0.74084635770 1.15101968613 + 0.75085779497 1.12894173329 + 0.76086923224 1.10726750845 + 0.77088066950 1.08599766957 + 0.78089210677 1.06513227766 + 0.79090354404 1.04467082322 + 0.80091498130 1.02461225172 + 0.81092641857 1.00495498790 + 0.82093785584 0.98569695917 + 0.83094929310 0.96683561799 + 0.84096073037 0.94836796356 + 0.85097216763 0.93029056269 + 0.86098360490 0.91259957024 + 0.87099504217 0.89529074905 + 0.88100647943 0.87835948970 + 0.89101791670 0.86180083011 + 0.90102935397 0.84560947519 + 0.91104079123 0.82977981671 + 0.92105222850 0.81430595344 + 0.93106366576 0.79918171172 + 0.94107510303 0.78440066659 + 0.95108654030 0.76995616343 + 0.96109797756 0.75584134032 + 0.97110941483 0.74204915102 + 0.98112085210 0.72857238860 + 0.99113228936 0.71540370973 + 1.00114372663 0.70253565955 + 1.01115516389 0.68996069698 + 1.02116660116 0.67767122051 + 1.03117803843 0.66565959417 + 1.04118947569 0.65391817364 + 1.05120091296 0.64243933231 + 1.06121235023 0.63121548711 + 1.07122378749 0.62023912387 + 1.08123522476 0.60950282203 + 1.09124666202 0.59899927861 + 1.10125809929 0.58872133097 + 1.11126953656 0.57866197841 + 1.12128097382 0.56881440227 + 1.13129241109 0.55917198438 + 1.14130384836 0.54972832370 + 1.15131528562 0.54047725091 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 + 1.18134959742 0.51382158987 + 1.19136103469 0.50528420052 + 1.20137247195 0.49691238622 + 1.21138390922 0.48870154962 + 1.22139534649 0.48064736334 + 1.23140678375 0.47274576580 + 1.24141822102 0.46499295459 + 1.25142965829 0.45738537822 + 1.26144109555 0.44991972605 + 1.27145253282 0.44259291373 + 1.28146397008 0.43540200762 + 1.29147540735 0.42834417396 + 1.30148684462 0.42141663181 + 1.31149828188 0.41461666785 + 1.32150971915 0.40794163294 + 1.33152115642 0.40138893945 + 1.34153259368 0.39495605950 + 1.35154403095 0.38864052358 + 1.36155546821 0.38243991892 + 1.37156690548 0.37635188813 + 1.38157834275 0.37037412765 + 1.39158978001 0.36450438648 + 1.40160121728 0.35874046471 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 + 1.43163552908 0.34206235736 + 1.44164696634 0.33670069279 + 1.45165840361 0.33143457135 + 1.46166984088 0.32626207404 + 1.47168127814 0.32118132473 + 1.48169271541 0.31619048902 + 1.49170415268 0.31128777326 + 1.50171558994 0.30647142353 + 1.51172702721 0.30173972469 + 1.52173846447 0.29709099942 + 1.53174990174 0.29252360730 + 1.54176133901 0.28803594395 + 1.55177277627 0.28362644012 + 1.56178421354 0.27929356088 + 1.57179565081 0.27503580478 + 1.58180708807 0.27085170305 + 1.59181852534 0.26673981883 + 1.60182996261 0.26269874643 + 1.61184139987 0.25872711053 + 1.62185283714 0.25482356554 + 1.63186427440 0.25098679482 + 1.64187571167 0.24721551007 + 1.65188714894 0.24350845063 + 1.66189858620 0.23986438282 + 1.67191002347 0.23628209932 + 1.68192146074 0.23276041858 + 1.69193289800 0.22929818419 + 1.70194433527 0.22589426428 + 1.71195577253 0.22254755101 + 1.72196720980 0.21925695994 + 1.73197864707 0.21602142956 + 1.74199008433 0.21283992070 + 1.75200152160 0.20971141606 + 1.76201295887 0.20663491967 + 1.77202439613 0.20360945644 + 1.78203583340 0.20063407165 + 1.79204727066 0.19770783049 + 1.80205870793 0.19482981761 + 1.81207014520 0.19199913668 + 1.82208158246 0.18921490997 + 1.83209301973 0.18647627788 + 1.84210445700 0.18378239858 + 1.85211589426 0.18113244757 + 1.86212733153 0.17852561734 + 1.87213876879 0.17596111691 + 1.88215020606 0.17343817153 + 1.89216164333 0.17095602226 + 1.90217308059 0.16851392566 + 1.91218451786 0.16611115342 + 1.92219595513 0.16374699200 + 1.93220739239 0.16142074236 + 1.94221882966 0.15913171957 + 1.95223026692 0.15687925254 + 1.96224170419 0.15466268369 + 1.97225314146 0.15248136867 + 1.98226457872 0.15033467604 + 1.99227601599 0.14822198702 + 2.00228745326 0.14614269516 + 2.01229889052 0.14409620613 + 2.02231032779 0.14208193740 + 2.03232176506 0.14009931802 + 2.04233320232 0.13814778833 + 2.05234463959 0.13622679974 + 2.06235607685 0.13433581448 + 2.07236751412 0.13247430537 + 2.08237895139 0.13064175557 + 2.09239038865 0.12883765837 + 2.10240182592 0.12706151699 + 2.11241326319 0.12531284431 + 2.12242470045 0.12359116271 + 2.13243613772 0.12189600387 + 2.14244757498 0.12022690851 + 2.15245901225 0.11858342627 + 2.16247044952 0.11696511546 + 2.17248188678 0.11537154291 + 2.18249332405 0.11380228377 + 2.19250476132 0.11225692135 + 2.20251619858 0.11073504692 + 2.21252763585 0.10923625957 + 2.22253907311 0.10776016601 + 2.23255051038 0.10630638045 + 2.24256194765 0.10487452441 + 2.25257338491 0.10346422658 + 2.26258482218 0.10207512264 + 2.27259625945 0.10070685519 + 2.28260769671 0.09935907350 + 2.29261913398 0.09803143346 + 2.30263057124 0.09672359738 + 2.31264200851 0.09543523390 + 2.32265344578 0.09416601783 + 2.33266488304 0.09291563005 + 2.34267632031 0.09168375734 + 2.35268775758 0.09047009230 + 2.36269919484 0.08927433321 + 2.37271063211 0.08809618392 + 2.38272206938 0.08693535374 + 2.39273350664 0.08579155731 + 2.40274494391 0.08466451452 + 2.41275638117 0.08355395035 + 2.42276781844 0.08245959485 + 2.43277925571 0.08138118296 + 2.44279069297 0.08031845444 + 2.45280213024 0.07927115378 + 2.46281356751 0.07823903010 + 2.47282500477 0.07722183705 + 2.48283644204 0.07621933272 + 2.49284787930 0.07523127956 + 2.50285931657 0.07425744428 + 2.51287075384 0.07329759778 + 2.52288219110 0.07235151506 + 2.53289362837 0.07141897514 + 2.54290506564 0.07049976095 + 2.55291650290 0.06959365931 + 2.56292794017 0.06870046082 + 2.57293937743 0.06781995977 + 2.58295081470 0.06695195412 + 2.59296225197 0.06609624536 + 2.60297368923 0.06525263849 + 2.61298512650 0.06442094195 + 2.62299656377 0.06360096752 + 2.63300800103 0.06279253028 + 2.64301943830 0.06199544855 + 2.65303087556 0.06120954382 + 2.66304231283 0.06043464067 + 2.67305375010 0.05967056675 + 2.68306518736 0.05891715268 + 2.69307662463 0.05817423203 + 2.70308806190 0.05744164123 + 2.71309949916 0.05671921954 + 2.72311093643 0.05600680899 + 2.73312237369 0.05530425432 + 2.74313381096 0.05461140294 + 2.75314524823 0.05392810485 + 2.76315668549 0.05325421265 + 2.77316812276 0.05258958142 + 2.78317956003 0.05193406874 + 2.79319099729 0.05128753458 + 2.80320243456 0.05064984132 + 2.81321387183 0.05002085364 + 2.82322530909 0.04940043853 + 2.83323674636 0.04878846522 + 2.84324818362 0.04818480515 + 2.85325962089 0.04758933190 + 2.86327105816 0.04700192121 + 2.87328249542 0.04642245087 + 2.88329393269 0.04585080073 + 2.89330536996 0.04528685267 + 2.90331680722 0.04473049050 + 2.91332824449 0.04418160000 + 2.92333968175 0.04364006882 + 2.93335111902 0.04310578650 + 2.94336255629 0.04257864441 + 2.95337399355 0.04205853571 + 2.96338543082 0.04154535531 + 2.97339686809 0.04103899988 + 2.98340830535 0.04053936779 + 2.99341974262 0.04004635907 + 3.00343117988 0.03955987539 + 3.01344261715 0.03907982004 + 3.02345405442 0.03860609789 + 3.03346549168 0.03813861536 + 3.04347692895 0.03767728041 + 3.05348836622 0.03722200249 + 3.06349980348 0.03677269253 + 3.07351124075 0.03632926289 + 3.08352267801 0.03589162736 + 3.09353411528 0.03545970114 + 3.10354555255 0.03503340079 + 3.11355698981 0.03461264421 + 3.12356842708 0.03419735063 + 3.13357986435 0.03378744058 + 3.14359130161 0.03338283587 + 3.15360273888 0.03298345955 + 3.16361417615 0.03258923594 + 3.17362561341 0.03220009051 + 3.18363705068 0.03181594999 + 3.19364848794 0.03143674222 + 3.20365992521 0.03106239622 + 3.21367136248 0.03069284214 + 3.22368279974 0.03032801122 + 3.23369423701 0.02996783582 + 3.24370567428 0.02961224933 + 3.25371711154 0.02926118623 + 3.26372854881 0.02891458201 + 3.27373998607 0.02857237320 + 3.28375142334 0.02823449731 + 3.29376286061 0.02790089284 + 3.30377429787 0.02757149925 + 3.31378573514 0.02724625695 + 3.32379717241 0.02692510729 + 3.33380860967 0.02660799253 + 3.34382004694 0.02629485583 + 3.35383148420 0.02598564124 + 3.36384292147 0.02568029368 + 3.37385435874 0.02537875892 + 3.38386579600 0.02508098358 + 3.39387723327 0.02478691510 + 3.40388867054 0.02449650173 + 3.41390010780 0.02420969252 + 3.42391154507 0.02392643733 + 3.43392298233 0.02364668675 + 3.44393441960 0.02337039216 + 3.45394585687 0.02309750569 + 3.46395729413 0.02282798017 + 3.47396873140 0.02256176920 + 3.48398016867 0.02229882704 + 3.49399160593 0.02203910869 + 3.50400304320 0.02178256982 + 3.51401448046 0.02152916675 + 3.52402591773 0.02127885652 + 3.53403735500 0.02103159676 + 3.54404879226 0.02078734578 + 3.55406022953 0.02054606253 + 3.56407166680 0.02030770654 + 3.57408310406 0.02007223798 + 3.58409454133 0.01983961762 + 3.59410597860 0.01960980681 + 3.60411741586 0.01938276749 + 3.61412885313 0.01915846215 + 3.62414029039 0.01893685387 + 3.63415172766 0.01871790627 + 3.64416316493 0.01850158350 + 3.65417460219 0.01828785028 + 3.66418603946 0.01807667181 + 3.67419747673 0.01786801385 + 3.68420891399 0.01766184263 + 3.69422035126 0.01745812491 + 3.70423178852 0.01725682794 + 3.71424322579 0.01705791943 + 3.72425466306 0.01686136759 + 3.73426610032 0.01666714109 + 3.74427753759 0.01647520906 + 3.75428897486 0.01628554109 + 3.76430041212 0.01609810721 + 3.77431184939 0.01591287789 + 3.78432328665 0.01572982404 + 3.79433472392 0.01554891697 + 3.80434616119 0.01537012845 + 3.81435759845 0.01519343062 + 3.82436903572 0.01501879604 + 3.83438047299 0.01484619769 + 3.84439191025 0.01467560891 + 3.85440334752 0.01450700344 + 3.86441478478 0.01434035540 + 3.87442622205 0.01417563928 + 3.88443765932 0.01401282994 + 3.89444909658 0.01385190261 + 3.90446053385 0.01369283285 + 3.91447197112 0.01353559660 + 3.92448340838 0.01338017014 + 3.93449484565 0.01322653006 + 3.94450628292 0.01307465332 + 3.95451772018 0.01292451719 + 3.96452915745 0.01277609927 + 3.97454059471 0.01262937748 + 3.98455203198 0.01248433005 + 3.99456346925 0.01234093551 + 4.00457490651 0.01219917271 + 4.01458634378 0.01205902078 + 4.02459778105 0.01192045917 + 4.03460921831 0.01178346761 + 4.04462065558 0.01164802609 + 4.05463209284 0.01151411491 + 4.06464353011 0.01138171464 + 4.07465496738 0.01125080611 + 4.08466640464 0.01112137044 + 4.09467784191 0.01099338900 + 4.10468927918 0.01086684341 + 4.11470071644 0.01074171556 + 4.12471215371 0.01061798760 + 4.13472359097 0.01049564189 + 4.14473502824 0.01037466108 + 4.15474646551 0.01025502804 + 4.16475790277 0.01013672586 + 4.17476934004 0.01001973789 + 4.18478077731 0.00990404770 + 4.19479221457 0.00978963908 + 4.20480365184 0.00967649605 + 4.21481508910 0.00956460283 + 4.22482652637 0.00945394389 + 4.23483796364 0.00934450389 + 4.24484940090 0.00923626769 + 4.25486083817 0.00912922038 + 4.26487227544 0.00902334724 + 4.27488371270 0.00891863375 + 4.28489514997 0.00881506558 + 4.29490658723 0.00871262861 + 4.30491802450 0.00861130890 + 4.31492946177 0.00851109270 + 4.32494089903 0.00841196644 + 4.33495233630 0.00831391674 + 4.34496377357 0.00821693041 + 4.35497521083 0.00812099441 + 4.36498664810 0.00802609589 + 4.37499808537 0.00793222217 + 4.38500952263 0.00783936074 + 4.39502095990 0.00774749927 + 4.40503239716 0.00765662556 + 4.41504383443 0.00756672760 + 4.42505527170 0.00747779353 + 4.43506670896 0.00738981165 + 4.44507814623 0.00730277041 + 4.45508958350 0.00721665841 + 4.46510102076 0.00713146442 + 4.47511245803 0.00704717734 + 4.48512389529 0.00696378621 + 4.49513533256 0.00688128022 + 4.50514676983 0.00679964871 + 4.51515820709 0.00671888116 + 4.52516964436 0.00663896717 + 4.53518108163 0.00655989649 + 4.54519251889 0.00648165899 + 4.55520395616 0.00640424470 + 4.56521539342 0.00632764375 + 4.57522683069 0.00625184640 + 4.58523826796 0.00617684306 + 4.59524970522 0.00610262424 + 4.60526114249 0.00602918058 + 4.61527257976 0.00595650283 + 4.62528401702 0.00588458189 + 4.63529545429 0.00581340874 + 4.64530689155 0.00574297450 + 4.65531832882 0.00567327040 + 4.66532976609 0.00560428776 + 4.67534120335 0.00553601804 + 4.68535264062 0.00546845279 + 4.69536407789 0.00540158368 + 4.70537551515 0.00533540247 + 4.71538695242 0.00526990105 + 4.72539838969 0.00520507138 + 4.73540982695 0.00514090555 + 4.74542126422 0.00507739573 + 4.75543270148 0.00501453420 + 4.76544413875 0.00495231334 + 4.77545557602 0.00489072560 + 4.78546701328 0.00482976356 + 4.79547845055 0.00476941987 + 4.80548988782 0.00470968728 + 4.81550132508 0.00465055863 + 4.82551276235 0.00459202685 + 4.83552419961 0.00453408494 + 4.84553563688 0.00447672602 + 4.85554707415 0.00441994328 + 4.86555851141 0.00436372998 + 4.87556994868 0.00430807948 + 4.88558138595 0.00425298522 + 4.89559282321 0.00419844071 + 4.90560426048 0.00414443956 + 4.91561569774 0.00409097544 + 4.92562713501 0.00403804211 + 4.93563857228 0.00398563339 + 4.94565000954 0.00393374320 + 4.95566144681 0.00388236551 + 4.96567288408 0.00383149437 + 4.97568432134 0.00378112392 + 4.98569575861 0.00373124835 + 4.99570719587 0.00368186193 + 5.00571863314 0.00363295900 + 5.01573007041 0.00358453396 + 5.02574150767 0.00353658128 + 5.03575294494 0.00348909551 + 5.04576438221 0.00344207126 + 5.05577581947 0.00339550319 + 5.06578725674 0.00334938604 + 5.07579869400 0.00330371460 + 5.08581013127 0.00325848374 + 5.09582156854 0.00321368838 + 5.10583300580 0.00316932350 + 5.11584444307 0.00312538414 + 5.12585588034 0.00308186541 + 5.13586731760 0.00303876245 + 5.14587875487 0.00299607050 + 5.15589019214 0.00295378482 + 5.16590162940 0.00291190075 + 5.17591306667 0.00287041365 + 5.18592450393 0.00282931899 + 5.19593594120 0.00278861224 + 5.20594737847 0.00274828895 + 5.21595881573 0.00270834472 + 5.22597025300 0.00266877521 + 5.23598169027 0.00262957610 + 5.24599312753 0.00259074315 + 5.25600456480 0.00255227217 + 5.26601600206 0.00251415899 + 5.27602743933 0.00247639952 + 5.28603887660 0.00243898969 + 5.29605031386 0.00240192552 + 5.30606175113 0.00236520302 + 5.31607318840 0.00232881829 + 5.32608462566 0.00229276745 + 5.33609606293 0.00225704668 + 5.34610750019 0.00222165219 + 5.35611893746 0.00218658026 + 5.36613037473 0.00215182717 + 5.37614181199 0.00211738928 + 5.38615324926 0.00208326298 + 5.39616468653 0.00204944469 + 5.40617612379 0.00201593089 + 5.41618756106 0.00198271809 + 5.42619899832 0.00194980283 + 5.43621043559 0.00191718171 + 5.44622187286 0.00188485136 + 5.45623331012 0.00185280843 + 5.46624474739 0.00182104964 + 5.47625618466 0.00178957173 + 5.48626762192 0.00175837146 + 5.49627905919 0.00172744567 + 5.50629049646 0.00169679119 + 5.51630193372 0.00166640491 + 5.52631337099 0.00163628375 + 5.53632480825 0.00160642467 + 5.54633624552 0.00157682465 + 5.55634768279 0.00154748072 + 5.56635912005 0.00151838994 + 5.57637055732 0.00148954938 + 5.58638199459 0.00146095617 + 5.59639343185 0.00143260746 + 5.60640486912 0.00140450043 + 5.61641630638 0.00137663231 + 5.62642774365 0.00134900033 + 5.63643918092 0.00132160177 + 5.64645061818 0.00129443394 + 5.65646205545 0.00126749417 + 5.66647349272 0.00124077982 + 5.67648492998 0.00121428829 + 5.68649636725 0.00118801701 + 5.69650780451 0.00116196341 + 5.70651924178 0.00113612498 + 5.71653067905 0.00111049922 + 5.72654211631 0.00108508367 + 5.73655355358 0.00105987588 + 5.74656499085 0.00103487344 + 5.75657642811 0.00101007396 + 5.76658786538 0.00098547507 + 5.77659930264 0.00096107445 + 5.78661073991 0.00093686977 + 5.79662217718 0.00091285875 + 5.80663361444 0.00088903912 + 5.81664505171 0.00086540866 + 5.82665648898 0.00084196513 + 5.83666792624 0.00081870636 + 5.84667936351 0.00079563016 + 5.85669080077 0.00077273440 + 5.86670223804 0.00075001696 + 5.87671367531 0.00072747574 + 5.88672511257 0.00070510865 + 5.89673654984 0.00068291364 + 5.90674798711 0.00066088867 + 5.91675942437 0.00063903175 + 5.92677086164 0.00061734086 + 5.93678229891 0.00059581405 + 5.94679373617 0.00057444936 + 5.95680517344 0.00055324486 + 5.96681661070 0.00053219864 + 5.97682804797 0.00051130882 + 5.98683948524 0.00049057352 + 5.99685092250 0.00046999089 + 6.00686235977 0.00044955909 + 6.01687379704 0.00042927633 + 6.02688523430 0.00040914080 + 6.03689667157 0.00038915073 + 6.04690810883 0.00036930435 + 6.05691954610 0.00034959994 + 6.06693098337 0.00033003577 + 6.07694242063 0.00031061013 + 6.08695385790 0.00029132134 + 6.09696529517 0.00027216773 + 6.10697673243 0.00025314765 + 6.11698816970 0.00023425945 + 6.12699960696 0.00021550153 + 6.13701104423 0.00019687228 + 6.14702248150 0.00017837011 + 6.15703391876 0.00015999345 + 6.16704535603 0.00014174074 + 6.17705679330 0.00012361045 + 6.18706823056 0.00010560102 + 6.19707966783 0.00008771098 + 6.20709110509 0.00006993883 + 6.21710254236 0.00005228310 + 6.22711397963 0.00003474235 + 6.23712541689 0.00001731512 + 6.24713685416 0.00000000000 + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 2.97927741743 + 0.01001143727 2.84613215482 + 0.02002287453 2.75794126002 + 0.03003431180 2.68933553026 + 0.04004574907 2.63057537057 + 0.05005718633 2.57790462041 + 0.06006862360 2.52940867036 + 0.07008006086 2.48395938220 + 0.08009149813 2.44082932520 + 0.09010293540 2.39951972956 + 0.10011437266 2.35967314315 + 0.11012580993 2.32102480505 + 0.12013724720 2.28337362725 + 0.13014868446 2.24656391010 + 0.14016012173 2.21047330477 + 0.15017155899 2.17500459625 + 0.16018299626 2.14007992074 + 0.17019443353 2.10563658867 + 0.18020587079 2.07162399816 + 0.19021730806 2.03800130838 + 0.20022874533 2.00473565394 + 0.21024018259 1.97180075233 + 0.22025161986 1.93917580167 + 0.23026305712 1.90684459629 + 0.24027449439 1.87479480793 + 0.25028593166 1.84301739468 + 0.26029736892 1.81150610919 + 0.27030880619 1.78025708534 + 0.28032024346 1.74926848711 + 0.29033168072 1.71854020759 + 0.30034311799 1.68807360847 + 0.31035455525 1.65787129291 + 0.32036599252 1.62793690581 + 0.33037742979 1.59827495708 + 0.34038886705 1.56889066430 + 0.35040030432 1.53978981187 + 0.36041174159 1.51097862453 + 0.37042317885 1.48246365323 + 0.38043461612 1.45425167213 + 0.39044605338 1.42634958532 + 0.40045749065 1.39876434262 + 0.41046892792 1.37150286330 + 0.42048036518 1.34457196752 + 0.43049180245 1.31797831460 + 0.44050323972 1.29172834800 + 0.45051467698 1.26582824632 + 0.46052611425 1.24028388032 + 0.47053755152 1.21510077539 + 0.48054898878 1.19028407938 + 0.49056042605 1.16583853551 + 0.50057186331 1.14176845995 + 0.51058330058 1.11807772414 + 0.52059473785 1.09476974125 + 0.53060617511 1.07184745681 + 0.54061761238 1.04931334315 + 0.55062904965 1.02716939727 + 0.56064048691 1.00541714217 + 0.57065192418 0.98405763103 + 0.58066336144 0.96309145422 + 0.59067479871 0.94251874870 + 0.60068623598 0.92233920964 + 0.61069767324 0.90255210388 + 0.62070911051 0.88315628498 + 0.63072054778 0.86415020968 + 0.64073198504 0.84553195534 + 0.65074342231 0.82729923825 + 0.66075485957 0.80944943241 + 0.67076629684 0.79197958875 + 0.68077773411 0.77488645440 + 0.69078917137 0.75816649190 + 0.70080060864 0.74181589809 + 0.71081204591 0.72583062274 + 0.72082348317 0.71020638641 + 0.73083492044 0.69493869786 + 0.74084635770 0.68002287057 + 0.75085779497 0.66545403851 + 0.76086923224 0.65122717099 + 0.77088066950 0.63733708671 + 0.78089210677 0.62377846681 + 0.79090354404 0.61054586716 + 0.80091498130 0.59763372971 + 0.81092641857 0.58503639312 + 0.82093785584 0.57274810261 + 0.83094929310 0.56076301926 + 0.84096073037 0.54907522855 + 0.85097216763 0.53767874864 + 0.86098360490 0.52656753813 + 0.87099504217 0.51573550358 + 0.88100647943 0.50517650681 + 0.89101791670 0.49488437220 + 0.90102935397 0.48485289385 + 0.91104079123 0.47507584294 + 0.92105222850 0.46554697516 + 0.93106366576 0.45626003842 + 0.94107510303 0.44720878077 + 0.95108654030 0.43838695864 + 0.96109797756 0.42978834545 + 0.97110941483 0.42140674052 + 0.98112085210 0.41323597827 + 0.99113228936 0.40526993785 + 1.00114372663 0.39750255294 + 1.01115516389 0.38992782182 + 1.02116660116 0.38253981762 + 1.03117803843 0.37533269866 + 1.04118947569 0.36830071880 + 1.05120091296 0.36143823773 + 1.06121235023 0.35473973102 + 1.07122378749 0.34819980003 + 1.08123522476 0.34181318125 + 1.09124666202 0.33557475532 + 1.10125809929 0.32947955535 + 1.11126953656 0.32352277456 + 1.12128097382 0.31769977312 + 1.13129241109 0.31200608413 + 1.14130384836 0.30643741858 + 1.15131528562 0.30098966928 + 1.16132672289 0.29565891371 + 1.17133816015 0.29044141566 + 1.18134959742 0.28533362578 + 1.19136103469 0.28033218083 + 1.20137247195 0.27543390176 + 1.21138390922 0.27063579060 + 1.22139534649 0.26593502620 + 1.23140678375 0.26132895880 + 1.24141822102 0.25681510348 + 1.25142965829 0.25239113285 + 1.26144109555 0.24805486905 + 1.27145253282 0.24380427337 + 1.28146397008 0.23963740278 + 1.29147540735 0.23555238088 + 1.30148684462 0.23154737149 + 1.31149828188 0.22762058633 + 1.32150971915 0.22377028283 + 1.33152115642 0.21999476227 + 1.34153259368 0.21629236843 + 1.35154403095 0.21266148650 + 1.36155546821 0.20910054188 + 1.37156690548 0.20560799903 + 1.38157834275 0.20218236045 + 1.39158978001 0.19882216550 + 1.40160121728 0.19552598950 + 1.41161265455 0.19229244264 + 1.42162409181 0.18912016907 + 1.43163552908 0.18600784596 + 1.44164696634 0.18295418263 + 1.45165840361 0.17995791959 + 1.46166984088 0.17701782780 + 1.47168127814 0.17413270779 + 1.48169271541 0.17130138889 + 1.49170415268 0.16852272843 + 1.50171558994 0.16579561104 + 1.51172702721 0.16311894789 + 1.52173846447 0.16049167601 + 1.53174990174 0.15791275758 + 1.54176133901 0.15538117932 + 1.55177277627 0.15289595178 + 1.56178421354 0.15045610878 + 1.57179565081 0.14806070676 + 1.58180708807 0.14570882421 + 1.59181852534 0.14339956112 + 1.60182996261 0.14113203838 + 1.61184139987 0.13890539728 + 1.62185283714 0.13671879896 + 1.63186427440 0.13457142393 + 1.64187571167 0.13246247156 + 1.65188714894 0.13039115958 + 1.66189858620 0.12835672364 + 1.67191002347 0.12635841687 + 1.68192146074 0.12439550940 + 1.69193289800 0.12246728793 + 1.70194433527 0.12057305536 + 1.71195577253 0.11871213035 + 1.72196720980 0.11688384691 + 1.73197864707 0.11508755407 + 1.74199008433 0.11332261544 + 1.75200152160 0.11158840890 + 1.76201295887 0.10988432621 + 1.77202439613 0.10820977270 + 1.78203583340 0.10656416691 + 1.79204727066 0.10494694026 + 1.80205870793 0.10335753677 + 1.81207014520 0.10179541271 + 1.82208158246 0.10026003631 + 1.83209301973 0.09875088749 + 1.84210445700 0.09726745756 + 1.85211589426 0.09580924892 + 1.86212733153 0.09437577484 + 1.87213876879 0.09296655916 + 1.88215020606 0.09158113605 + 1.89216164333 0.09021904975 + 1.90217308059 0.08887985434 + 1.91218451786 0.08756311349 + 1.92219595513 0.08626840025 + 1.93220739239 0.08499529682 + 1.94221882966 0.08374339430 + 1.95223026692 0.08251229254 + 1.96224170419 0.08130159988 + 1.97225314146 0.08011093296 + 1.98226457872 0.07893991654 + 1.99227601599 0.07778818331 + 2.00228745326 0.07665537367 + 2.01229889052 0.07554113560 + 2.02231032779 0.07444512442 + 2.03232176506 0.07336700268 + 2.04233320232 0.07230643996 + 2.05234463959 0.07126311271 + 2.06235607685 0.07023670409 + 2.07236751412 0.06922690381 + 2.08237895139 0.06823340800 + 2.09239038865 0.06725591904 + 2.10240182592 0.06629414542 + 2.11241326319 0.06534780161 + 2.12242470045 0.06441660792 + 2.13243613772 0.06350029034 + 2.14244757498 0.06259858047 + 2.15245901225 0.06171121532 + 2.16247044952 0.06083793725 + 2.17248188678 0.05997849382 + 2.18249332405 0.05913263766 + 2.19250476132 0.05830012639 + 2.20251619858 0.05748072246 + 2.21252763585 0.05667419311 + 2.22253907311 0.05588031020 + 2.23255051038 0.05509885012 + 2.24256194765 0.05432959372 + 2.25257338491 0.05357232619 + 2.26258482218 0.05282683695 + 2.27259625945 0.05209291958 + 2.28260769671 0.05137037172 + 2.29261913398 0.05065899498 + 2.30263057124 0.04995859485 + 2.31264200851 0.04926898062 + 2.32265344578 0.04858996528 + 2.33266488304 0.04792136549 + 2.34267632031 0.04726300142 + 2.35268775758 0.04661469676 + 2.36269919484 0.04597627856 + 2.37271063211 0.04534757725 + 2.38272206938 0.04472842646 + 2.39273350664 0.04411866306 + 2.40274494391 0.04351812700 + 2.41275638117 0.04292666131 + 2.42276781844 0.04234411200 + 2.43277925571 0.04177032798 + 2.44279069297 0.04120516107 + 2.45280213024 0.04064846584 + 2.46281356751 0.04010009964 + 2.47282500477 0.03955992248 + 2.48283644204 0.03902779702 + 2.49284787930 0.03850358849 + 2.50285931657 0.03798716461 + 2.51287075384 0.03747839560 + 2.52288219110 0.03697715408 + 2.53289362837 0.03648331505 + 2.54290506564 0.03599675581 + 2.55291650290 0.03551735593 + 2.56292794017 0.03504499721 + 2.57293937743 0.03457956362 + 2.58295081470 0.03412094127 + 2.59296225197 0.03366901835 + 2.60297368923 0.03322368509 + 2.61298512650 0.03278483375 + 2.62299656377 0.03235235851 + 2.63300800103 0.03192615552 + 2.64301943830 0.03150612278 + 2.65303087556 0.03109216015 + 2.66304231283 0.03068416931 + 2.67305375010 0.03028205368 + 2.68306518736 0.02988571846 + 2.69307662463 0.02949507052 + 2.70308806190 0.02911001842 + 2.71309949916 0.02873047233 + 2.72311093643 0.02835634406 + 2.73312237369 0.02798754697 + 2.74313381096 0.02762399595 + 2.75314524823 0.02726560742 + 2.76315668549 0.02691229927 + 2.77316812276 0.02656399086 + 2.78317956003 0.02622060294 + 2.79319099729 0.02588205769 + 2.80320243456 0.02554827862 + 2.81321387183 0.02521919063 + 2.82322530909 0.02489471989 + 2.83323674636 0.02457479390 + 2.84324818362 0.02425934139 + 2.85325962089 0.02394829234 + 2.86327105816 0.02364157797 + 2.87328249542 0.02333913068 + 2.88329393269 0.02304088402 + 2.89330536996 0.02274677272 + 2.90331680722 0.02245673262 + 2.91332824449 0.02217070066 + 2.92333968175 0.02188861489 + 2.93335111902 0.02161041440 + 2.94336255629 0.02133603934 + 2.95337399355 0.02106543085 + 2.96338543082 0.02079853112 + 2.97339686809 0.02053528330 + 2.98340830535 0.02027563151 + 2.99341974262 0.02001952083 + 3.00343117988 0.01976689725 + 3.01344261715 0.01951770770 + 3.02345405442 0.01927189999 + 3.03346549168 0.01902942281 + 3.04347692895 0.01879022573 + 3.05348836622 0.01855425914 + 3.06349980348 0.01832147430 + 3.07351124075 0.01809182325 + 3.08352267801 0.01786525887 + 3.09353411528 0.01764173478 + 3.10354555255 0.01742120542 + 3.11355698981 0.01720362596 + 3.12356842708 0.01698895233 + 3.13357986435 0.01677714117 + 3.14359130161 0.01656814986 + 3.15360273888 0.01636193649 + 3.16361417615 0.01615845981 + 3.17362561341 0.01595767928 + 3.18363705068 0.01575955501 + 3.19364848794 0.01556404778 + 3.20365992521 0.01537111901 + 3.21367136248 0.01518073073 + 3.22368279974 0.01499284562 + 3.23369423701 0.01480742695 + 3.24370567428 0.01462443861 + 3.25371711154 0.01444384505 + 3.26372854881 0.01426561132 + 3.27373998607 0.01408970302 + 3.28375142334 0.01391608632 + 3.29376286061 0.01374472793 + 3.30377429787 0.01357559511 + 3.31378573514 0.01340865562 + 3.32379717241 0.01324387777 + 3.33380860967 0.01308123036 + 3.34382004694 0.01292068269 + 3.35383148420 0.01276220457 + 3.36384292147 0.01260576627 + 3.37385435874 0.01245133854 + 3.38386579600 0.01229889262 + 3.39387723327 0.01214840018 + 3.40388867054 0.01199983334 + 3.41390010780 0.01185316468 + 3.42391154507 0.01170836721 + 3.43392298233 0.01156541435 + 3.44393441960 0.01142427996 + 3.45394585687 0.01128493830 + 3.46395729413 0.01114736404 + 3.47396873140 0.01101153225 + 3.48398016867 0.01087741839 + 3.49399160593 0.01074499830 + 3.50400304320 0.01061424820 + 3.51401448046 0.01048514468 + 3.52402591773 0.01035766470 + 3.53403735500 0.01023178558 + 3.54404879226 0.01010748498 + 3.55406022953 0.00998474093 + 3.56407166680 0.00986353177 + 3.57408310406 0.00974383619 + 3.58409454133 0.00962563322 + 3.59410597860 0.00950890219 + 3.60411741586 0.00939362278 + 3.61412885313 0.00927977495 + 3.62414029039 0.00916733898 + 3.63415172766 0.00905629546 + 3.64416316493 0.00894662527 + 3.65417460219 0.00883830958 + 3.66418603946 0.00873132985 + 3.67419747673 0.00862566782 + 3.68420891399 0.00852130551 + 3.69422035126 0.00841822522 + 3.70423178852 0.00831640950 + 3.71424322579 0.00821584118 + 3.72425466306 0.00811650334 + 3.73426610032 0.00801837933 + 3.74427753759 0.00792145273 + 3.75428897486 0.00782570738 + 3.76430041212 0.00773112736 + 3.77431184939 0.00763769699 + 3.78432328665 0.00754540082 + 3.79433472392 0.00745422364 + 3.80434616119 0.00736415045 + 3.81435759845 0.00727516649 + 3.82436903572 0.00718725721 + 3.83438047299 0.00710040829 + 3.84439191025 0.00701460560 + 3.85440334752 0.00692983524 + 3.86441478478 0.00684608349 + 3.87442622205 0.00676333687 + 3.88443765932 0.00668158207 + 3.89444909658 0.00660080598 + 3.90446053385 0.00652099568 + 3.91447197112 0.00644213846 + 3.92448340838 0.00636422177 + 3.93449484565 0.00628723325 + 3.94450628292 0.00621116073 + 3.95451772018 0.00613599222 + 3.96452915745 0.00606171589 + 3.97454059471 0.00598832009 + 3.98455203198 0.00591579333 + 3.99456346925 0.00584412429 + 4.00457490651 0.00577330184 + 4.01458634378 0.00570331496 + 4.02459778105 0.00563415283 + 4.03460921831 0.00556580477 + 4.04462065558 0.00549826026 + 4.05463209284 0.00543150892 + 4.06464353011 0.00536554052 + 4.07465496738 0.00530034499 + 4.08466640464 0.00523591239 + 4.09467784191 0.00517223293 + 4.10468927918 0.00510929695 + 4.11470071644 0.00504709493 + 4.12471215371 0.00498561750 + 4.13472359097 0.00492485539 + 4.14473502824 0.00486479950 + 4.15474646551 0.00480544084 + 4.16475790277 0.00474677053 + 4.17476934004 0.00468877984 + 4.18478077731 0.00463146015 + 4.19479221457 0.00457480297 + 4.20480365184 0.00451879993 + 4.21481508910 0.00446344275 + 4.22482652637 0.00440872330 + 4.23483796364 0.00435463355 + 4.24484940090 0.00430116558 + 4.25486083817 0.00424831157 + 4.26487227544 0.00419606383 + 4.27488371270 0.00414441477 + 4.28489514997 0.00409335689 + 4.29490658723 0.00404288281 + 4.30491802450 0.00399298525 + 4.31492946177 0.00394365702 + 4.32494089903 0.00389489103 + 4.33495233630 0.00384668030 + 4.34496377357 0.00379901794 + 4.35497521083 0.00375189715 + 4.36498664810 0.00370531122 + 4.37499808537 0.00365925354 + 4.38500952263 0.00361371759 + 4.39502095990 0.00356869693 + 4.40503239716 0.00352418521 + 4.41504383443 0.00348017618 + 4.42505527170 0.00343666365 + 4.43506670896 0.00339364154 + 4.44507814623 0.00335110382 + 4.45508958350 0.00330904458 + 4.46510102076 0.00326745795 + 4.47511245803 0.00322633818 + 4.48512389529 0.00318567956 + 4.49513533256 0.00314547647 + 4.50514676983 0.00310572337 + 4.51515820709 0.00306641480 + 4.52516964436 0.00302754535 + 4.53518108163 0.00298910971 + 4.54519251889 0.00295110261 + 4.55520395616 0.00291351887 + 4.56521539342 0.00287635338 + 4.57522683069 0.00283960109 + 4.58523826796 0.00280325702 + 4.59524970522 0.00276731626 + 4.60526114249 0.00273177394 + 4.61527257976 0.00269662529 + 4.62528401702 0.00266186558 + 4.63529545429 0.00262749015 + 4.64530689155 0.00259349440 + 4.65531832882 0.00255987378 + 4.66532976609 0.00252662382 + 4.67534120335 0.00249374008 + 4.68535264062 0.00246121821 + 4.69536407789 0.00242905390 + 4.70537551515 0.00239724289 + 4.71538695242 0.00236578099 + 4.72539838969 0.00233466405 + 4.73540982695 0.00230388797 + 4.74542126422 0.00227344873 + 4.75543270148 0.00224334234 + 4.76544413875 0.00221356486 + 4.77545557602 0.00218411241 + 4.78546701328 0.00215498116 + 4.79547845055 0.00212616732 + 4.80548988782 0.00209766716 + 4.81550132508 0.00206947698 + 4.82551276235 0.00204159315 + 4.83552419961 0.00201401207 + 4.84553563688 0.00198673019 + 4.85554707415 0.00195974400 + 4.86555851141 0.00193305006 + 4.87556994868 0.00190664493 + 4.88558138595 0.00188052526 + 4.89559282321 0.00185468770 + 4.90560426048 0.00182912898 + 4.91561569774 0.00180384584 + 4.92562713501 0.00177883508 + 4.93563857228 0.00175409353 + 4.94565000954 0.00172961807 + 4.95566144681 0.00170540561 + 4.96567288408 0.00168145311 + 4.97568432134 0.00165775755 + 4.98569575861 0.00163431597 + 4.99570719587 0.00161112542 + 5.00571863314 0.00158818301 + 5.01573007041 0.00156548587 + 5.02574150767 0.00154303119 + 5.03575294494 0.00152081616 + 5.04576438221 0.00149883803 + 5.05577581947 0.00147709409 + 5.06578725674 0.00145558163 + 5.07579869400 0.00143429800 + 5.08581013127 0.00141324059 + 5.09582156854 0.00139240679 + 5.10583300580 0.00137179405 + 5.11584444307 0.00135139984 + 5.12585588034 0.00133122167 + 5.13586731760 0.00131125706 + 5.14587875487 0.00129150359 + 5.15589019214 0.00127195884 + 5.16590162940 0.00125262045 + 5.17591306667 0.00123348606 + 5.18592450393 0.00121455335 + 5.19593594120 0.00119582003 + 5.20594737847 0.00117728384 + 5.21595881573 0.00115894255 + 5.22597025300 0.00114079394 + 5.23598169027 0.00112283583 + 5.24599312753 0.00110506608 + 5.25600456480 0.00108748254 + 5.26601600206 0.00107008312 + 5.27602743933 0.00105286573 + 5.28603887660 0.00103582833 + 5.29605031386 0.00101896889 + 5.30606175113 0.00100228540 + 5.31607318840 0.00098577588 + 5.32608462566 0.00096943837 + 5.33609606293 0.00095327095 + 5.34610750019 0.00093727171 + 5.35611893746 0.00092143875 + 5.36613037473 0.00090577021 + 5.37614181199 0.00089026425 + 5.38615324926 0.00087491905 + 5.39616468653 0.00085973281 + 5.40617612379 0.00084470376 + 5.41618756106 0.00082983014 + 5.42619899832 0.00081511021 + 5.43621043559 0.00080054226 + 5.44622187286 0.00078612459 + 5.45623331012 0.00077185554 + 5.46624474739 0.00075773344 + 5.47625618466 0.00074375666 + 5.48626762192 0.00072992359 + 5.49627905919 0.00071623263 + 5.50629049646 0.00070268220 + 5.51630193372 0.00068927074 + 5.52631337099 0.00067599672 + 5.53632480825 0.00066285860 + 5.54633624552 0.00064985489 + 5.55634768279 0.00063698409 + 5.56635912005 0.00062424475 + 5.57637055732 0.00061163539 + 5.58638199459 0.00059915459 + 5.59639343185 0.00058680094 + 5.60640486912 0.00057457302 + 5.61641630638 0.00056246945 + 5.62642774365 0.00055048886 + 5.63643918092 0.00053862990 + 5.64645061818 0.00052689123 + 5.65646205545 0.00051527153 + 5.66647349272 0.00050376948 + 5.67648492998 0.00049238381 + 5.68649636725 0.00048111322 + 5.69650780451 0.00046995645 + 5.70651924178 0.00045891227 + 5.71653067905 0.00044797943 + 5.72654211631 0.00043715672 + 5.73655355358 0.00042644293 + 5.74656499085 0.00041583688 + 5.75657642811 0.00040533737 + 5.76658786538 0.00039494325 + 5.77659930264 0.00038465337 + 5.78661073991 0.00037446659 + 5.79662217718 0.00036438179 + 5.80663361444 0.00035439785 + 5.81664505171 0.00034451368 + 5.82665648898 0.00033472818 + 5.83666792624 0.00032504030 + 5.84667936351 0.00031544895 + 5.85669080077 0.00030595311 + 5.86670223804 0.00029655172 + 5.87671367531 0.00028724376 + 5.88672511257 0.00027802822 + 5.89673654984 0.00026890410 + 5.90674798711 0.00025987041 + 5.91675942437 0.00025092616 + 5.92677086164 0.00024207038 + 5.93678229891 0.00023330213 + 5.94679373617 0.00022462045 + 5.95680517344 0.00021602441 + 5.96681661070 0.00020751308 + 5.97682804797 0.00019908555 + 5.98683948524 0.00019074091 + 5.99685092250 0.00018247828 + 6.00686235977 0.00017429675 + 6.01687379704 0.00016619547 + 6.02688523430 0.00015817356 + 6.03689667157 0.00015023018 + 6.04690810883 0.00014236447 + 6.05691954610 0.00013457561 + 6.06693098337 0.00012686276 + 6.07694242063 0.00011922511 + 6.08695385790 0.00011166186 + 6.09696529517 0.00010417220 + 6.10697673243 0.00009675534 + 6.11698816970 0.00008941051 + 6.12699960696 0.00008213693 + 6.13701104423 0.00007493384 + 6.14702248150 0.00006780048 + 6.15703391876 0.00006073611 + 6.16704535603 0.00005374000 + 6.17705679330 0.00004681140 + 6.18706823056 0.00003994959 + 6.19707966783 0.00003315387 + 6.20709110509 0.00002642353 + 6.21710254236 0.00001975788 + 6.22711397963 0.00001315624 + 6.23712541689 0.00000661793 + 6.24713685416 0.00000000000 +# KBs:_______________ + 0 1 12.9630963133999995 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 7.50843237499 + 0.01007315314 7.50457004431 + 0.02014630629 7.49300097717 + 0.03021945943 7.47377813983 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 + 0.17124360345 6.50535804402 + 0.18131675660 6.39786037750 + 0.19138990974 6.28715515617 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 + 0.22160936918 5.93955513215 + 0.23168252232 5.81974303459 + 0.24175567546 5.69853832684 + 0.25182882861 5.57626735621 + 0.26190198175 5.45323905698 + 0.27197513490 5.32974317407 + 0.28204828804 5.20604871387 + 0.29212144119 5.08240269592 + 0.30219459433 4.95902915511 + 0.31226774748 4.83612843338 + 0.32234090062 4.71387677135 + 0.33241405376 4.59242616190 + 0.34248720691 4.47190451040 + 0.35256036005 4.35241606471 + 0.36263351320 4.23404211671 + 0.37270666634 4.11684194210 + 0.38277981949 4.00085401618 + 0.39285297263 3.88609740689 + 0.40292612577 3.77257341549 + 0.41299927892 3.66026734803 + 0.42307243206 3.54915048670 + 0.43314558521 3.43918214866 + 0.44321873835 3.33031187697 + 0.45329189150 3.22248166857 + 0.46336504464 3.11562828000 + 0.47343819778 3.00968551310 + 0.48351135093 2.90458649825 + 0.49358450407 2.80026593222 + 0.50365765722 2.69666222968 + 0.51373081036 2.59371957536 + 0.52380396351 2.49138985850 + 0.53387711665 2.38963443561 + 0.54395026980 2.28842573491 + 0.55402342294 2.18774865247 + 0.56409657608 2.08760175179 + 0.57416972923 1.98799821962 + 0.58424288237 1.88896660104 + 0.59431603552 1.79055127454 + 0.60438918866 1.69281267940 + 0.61446234181 1.59582729647 + 0.62453549495 1.49968736435 + 0.63460864809 1.40450035262 + 0.64468180124 1.31038819228 + 0.65475495438 1.21748627403 + 0.66482810753 1.12594222803 + 0.67490126067 1.03591450093 + 0.68497441382 0.94757074807 + 0.69504756696 0.86108606250 + 0.70512072010 0.77664106165 + 0.71519387325 0.69441985750 + 0.72526702639 0.61460793625 + 0.73534017954 0.53738997257 + 0.74541333268 0.46294760788 + 0.75548648583 0.39145721990 + 0.76555963897 0.32308771220 + 0.77563279212 0.25799835087 + 0.78570594526 0.19633667706 + 0.79577909840 0.13823652012 + 0.80585225155 0.08381613808 + 0.81592540469 0.03317650803 + 0.82599855784 -0.01360021094 + 0.83607171098 -0.05645202344 + 0.84614486413 -0.09533823394 + 0.85621801727 -0.13024035913 + 0.86629117041 -0.16116280391 + 0.87636432356 -0.18813329222 + 0.88643747670 -0.21120304609 + 0.89651062985 -0.23044670945 + 0.90658378299 -0.24596201761 + 0.91665693614 -0.25786921304 + 0.92673008928 -0.26631021584 + 0.93680324243 -0.27144755613 + 0.94687639557 -0.27346307964 + 0.95694954871 -0.27255644222 + 0.96702270186 -0.26894340841 + 0.97709585500 -0.26285397379 + 0.98716900815 -0.25453033215 + 0.99724216129 -0.24422470981 + 1.00731531444 -0.23219709112 + 1.01738846758 -0.21871286155 + 1.02746162072 -0.20404039253 + 1.03753477387 -0.18844859730 + 1.04760792701 -0.17220448283 + 1.05768108016 -0.15557072539 + 1.06775423330 -0.13880329629 + 1.07782738645 -0.12214916212 + 1.08790053959 -0.10584408582 + 1.09797369273 -0.09011055166 + 1.10804684588 -0.07515583417 + 1.11811999902 -0.06117023219 + 1.12819315217 -0.04832548369 + 1.13826630531 -0.03677338083 + 1.14833945846 -0.02664459362 + 1.15841261160 -0.01804771489 + 1.16848576475 -0.01106853308 + 1.17855891789 -0.00576452038 + 1.18863207103 -0.00218453618 + 1.19870522418 -0.00039609735 + 1.20877837732 -0.00000227366 + 1.21885153047 0.00000000000 + 0 2 0.7710072898000000 #kb l, n (seq), energy in Ry + 122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 0.31226774748 0.88568070777 + 0.32234090062 0.89846762463 + 0.33241405376 0.89953898955 + 0.34248720691 0.88928893420 + 0.35256036005 0.86824496050 + 0.36263351320 0.83706108699 + 0.37270666634 0.79650954103 + 0.38277981949 0.74747109805 + 0.39285297263 0.69092417941 + 0.40292612577 0.62793284183 + 0.41299927892 0.55963379845 + 0.42307243206 0.48722262616 + 0.43314558521 0.41193932172 + 0.44321873835 0.33505337592 + 0.45329189150 0.25784854288 + 0.46336504464 0.18160748060 + 0.47343819778 0.10759644703 + 0.48351135093 0.03705022497 + 0.49358450407 -0.02884254343 + 0.50365765722 -0.08895344431 + 0.51373081036 -0.14222763747 + 0.52380396351 -0.18769630505 + 0.53387711665 -0.22448805933 + 0.54395026980 -0.25183917857 + 0.55402342294 -0.26910255509 + 0.56409657608 -0.27575524979 + 0.57416972923 -0.27140457394 + 0.58424288237 -0.25579262488 + 0.59431603552 -0.22879923050 + 0.60438918866 -0.19044326914 + 0.61446234181 -0.14088235620 + 0.62453549495 -0.08041090415 + 0.63460864809 -0.00945658308 + 0.64468180124 0.07142477133 + 0.65475495438 0.16155573871 + 0.66482810753 0.26014530184 + 0.67490126067 0.36629814477 + 0.68497441382 0.47902514556 + 0.69504756696 0.59725493933 + 0.70512072010 0.71984641174 + 0.71519387325 0.84560197225 + 0.72526702639 0.97328145136 + 0.73534017954 1.10161645329 + 0.74541333268 1.22932499766 + 0.75548648583 1.35512627714 + 0.76555963897 1.47775535200 + 0.77563279212 1.59597762272 + 0.78570594526 1.70860289642 + 0.79577909840 1.81449889682 + 0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 -12.03311303284 + 0.20132566010 -11.04264201387 + 0.21139194310 -10.06730650586 + 0.22145822611 -9.11301977936 + 0.23152450911 -8.18522448286 + 0.24159079212 -7.28884452962 + 0.25165707512 -6.42824507888 + 0.26172335813 -5.60720098297 + 0.27178964113 -4.82887402622 + 0.28185592414 -4.09579905842 + 0.29192220714 -3.40987906774 + 0.30198849015 -2.77238904524 + 0.31205477315 -2.18398839254 + 0.32212105616 -1.64474149892 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 2.62229560081 + 0.84556777242 2.46203933772 + 0.85563405542 2.29369629503 + 0.86570033843 2.11898496305 + 0.87576662143 1.93969327123 + 0.88583290443 1.75764873511 + 0.89589918744 1.57468842124 + 0.90596547044 1.39262928209 + 0.91603175345 1.21323940273 + 0.92609803645 1.03821065367 + 0.93616431946 0.86913323342 + 0.94623060246 0.70747250817 + 0.95629688547 0.55454853614 + 0.96636316847 0.41151857681 + 0.97642945148 0.27936283948 + 0.98649573448 0.15887365550 + 0.99656201749 0.05064819047 + 1.00662830049 -0.04491525473 + 1.01669458350 -0.12761737447 + 1.02676086650 -0.19745449864 + 1.03682714951 -0.25461190135 + 1.04689343251 -0.29945397424 + 1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 -3.71781460093 + 0.09010293540 -3.71051394545 + 0.10011437266 -3.70238411612 + 0.11012580993 -3.69343476657 + 0.12013724720 -3.68367644151 + 0.13014868446 -3.67312054475 + 0.14016012173 -3.66177930562 + 0.15017155899 -3.64966574391 + 0.16018299626 -3.63679363321 + 0.17019443353 -3.62317746197 + 0.18020587079 -3.60883239309 + 0.19021730806 -3.59377422009 + 0.20022874533 -3.57801932028 + 0.21024018259 -3.56158460509 + 0.22025161986 -3.54448746549 + 0.23026305712 -3.52674571400 + 0.24027449439 -3.50837752165 + 0.25028593166 -3.48940135092 + 0.26029736892 -3.46983588432 + 0.27030880619 -3.44969994874 + 0.28032024346 -3.42901243676 + 0.29033168072 -3.40779222481 + 0.30034311799 -3.38605808988 + 0.31035455525 -3.36382862522 + 0.32036599252 -3.34112215663 + 0.33037742979 -3.31795666034 + 0.34038886705 -3.29434968394 + 0.35040030432 -3.27031827197 + 0.36041174159 -3.24587889664 + 0.37042317885 -3.22104739624 + 0.38043461612 -3.19583892116 + 0.39044605338 -3.17026788884 + 0.40045749065 -3.14434794936 + 0.41046892792 -3.11809196083 + 0.42048036518 -3.09151197588 + 0.43049180245 -3.06461923956 + 0.44050323972 -3.03742419815 + 0.45051467698 -3.00993651847 + 0.46052611425 -2.98216511832 + 0.47053755152 -2.95411820541 + 0.48054898878 -2.92580332654 + 0.49056042605 -2.89722742278 + 0.50057186331 -2.86839689319 + 0.51058330058 -2.83931766183 + 0.52059473785 -2.80999525070 + 0.53060617511 -2.78043485348 + 0.54061761238 -2.75064141196 + 0.55062904965 -2.72061969178 + 0.56064048691 -2.69037435690 + 0.57065192418 -2.65991004212 + 0.58066336144 -2.62923142184 + 0.59067479871 -2.59834327584 + 0.60068623598 -2.56725054961 + 0.61069767324 -2.53595841128 + 0.62070911051 -2.50447230273 + 0.63072054778 -2.47279798750 + 0.64073198504 -2.44094159426 + 0.65074342231 -2.40890965628 + 0.66075485957 -2.37670914996 + 0.67076629684 -2.34434752945 + 0.68077773411 -2.31183276147 + 0.69078917137 -2.27917335925 + 0.70080060864 -2.24637841549 + 0.71081204591 -2.21345763692 + 0.72082348317 -2.18042137717 + 0.73083492044 -2.14728067079 + 0.74084635770 -2.11404726491 + 0.75085779497 -2.08073364979 + 0.76086923224 -2.04735308481 + 0.77088066950 -2.01391962051 + 0.78089210677 -1.98044811284 + 0.79090354404 -1.94695422966 + 0.80091498130 -1.91345444621 + 0.81092641857 -1.87996602987 + 0.82093785584 -1.84650701130 + 0.83094929310 -1.81309614225 + 0.84096073037 -1.77975283940 + 0.85097216763 -1.74649711479 + 0.86098360490 -1.71334949335 + 0.87099504217 -1.68033091908 + 0.88100647943 -1.64746265167 + 0.89101791670 -1.61476615598 + 0.90102935397 -1.58226298653 + 0.91104079123 -1.54997467011 + 0.92105222850 -1.51792258921 + 0.93106366576 -1.48612786828 + 0.94107510303 -1.45461126560 + 0.95108654030 -1.42339307318 + 0.96109797756 -1.39249302547 + 0.97110941483 -1.36193021886 + 0.98112085210 -1.33172304132 + 0.99113228936 -1.30188911368 + 1.00114372663 -1.27244524207 + 1.01115516389 -1.24340737958 + 1.02116660116 -1.21479059689 + 1.03117803843 -1.18660906102 + 1.04118947569 -1.15887601909 + 1.05120091296 -1.13160378663 + 1.06121235023 -1.10480373766 + 1.07122378749 -1.07848629545 + 1.08123522476 -1.05266092178 + 1.09124666202 -1.02733610291 + 1.10125809929 -1.00251933125 + 1.11126953656 -0.97821708131 + 1.12128097382 -0.95443477914 + 1.13129241109 -0.93117676439 + 1.14130384836 -0.90844624499 + 1.15131528562 -0.88624524437 + 1.16132672289 -0.86457454205 + 1.17133816015 -0.84343360916 + 1.18134959742 -0.82282052561 + 1.19136103469 -0.80273191360 + 1.20137247195 -0.78316295217 + 1.21138390922 -0.76410751459 + 1.22139534649 -0.74555868246 + 1.23140678375 -0.72750898701 + 1.24141822102 -0.70995025712 + 1.25142965829 -0.69287340598 + 1.26144109555 -0.67626633650 + 1.27145253282 -0.66011114021 + 1.28146397008 -0.64438544309 + 1.29147540735 -0.62906823813 + 1.30148684462 -0.61414923327 + 1.31149828188 -0.59962045681 + 1.32150971915 -0.58547360329 + 1.33152115642 -0.57169640180 + 1.34153259368 -0.55827748027 + 1.35154403095 -0.54520772766 + 1.36155546821 -0.53247694477 + 1.37156690548 -0.52007509804 + 1.38157834275 -0.50799253450 + 1.39158978001 -0.49621974368 + 1.40160121728 -0.48474741688 + 1.41161265455 -0.47356647315 + 1.42162409181 -0.46266806478 + 1.43163552908 -0.45204358751 + 1.44164696634 -0.44168468884 + 1.45165840361 -0.43158327432 + 1.46166984088 -0.42173151210 + 1.47168127814 -0.41212183611 + 1.48169271541 -0.40274694764 + 1.49170415268 -0.39359981522 + 1.50171558994 -0.38467367322 + 1.51172702721 -0.37596201902 + 1.52173846447 -0.36745860906 + 1.53174990174 -0.35915745343 + 1.54176133901 -0.35105280983 + 1.55177277627 -0.34313917632 + 1.56178421354 -0.33541128334 + 1.57179565081 -0.32786408498 + 1.58180708807 -0.32049274984 + 1.59181852534 -0.31329265135 + 1.60182996261 -0.30625935752 + 1.61184139987 -0.29938862074 + 1.62185283714 -0.29267636717 + 1.63186427440 -0.28611868644 + 1.64187571167 -0.27971182100 + 1.65188714894 -0.27345215601 + 1.66189858620 -0.26733620898 + 1.67191002347 -0.26136062023 + 1.68192146074 -0.25552214321 + 1.69193289800 -0.24981763578 + 1.70194433527 -0.24424405143 + 1.71195577253 -0.23879843149 + 1.72196720980 -0.23347789752 + 1.73197864707 -0.22827964454 + 1.74199008433 -0.22320093481 + 1.75200152160 -0.21823909219 + 1.76201295887 -0.21339149718 + 1.77202439613 -0.20865558253 + 1.78203583340 -0.20402882953 + 1.79204727066 -0.19950876472 + 1.80205870793 -0.19509295748 + 1.81207014520 -0.19077901783 + 1.82208158246 -0.18656459489 + 1.83209301973 -0.18244737579 + 1.84210445700 -0.17842508493 + 1.85211589426 -0.17449548386 + 1.86212733153 -0.17065637102 + 1.87213876879 -0.16690558231 + 1.88215020606 -0.16324099121 + 1.89216164333 -0.15966050993 + 1.90217308059 -0.15616208986 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 + 1.94221882966 -0.14294947445 + 1.95223026692 -0.13983206896 + 1.96224170419 -0.13678530789 + 1.97225314146 -0.13380744168 + 1.98226457872 -0.13089676619 + 1.99227601599 -0.12805162290 + 2.00228745326 -0.12527039892 + 2.01229889052 -0.12255152689 + 2.02231032779 -0.11989348472 + 2.03232176506 -0.11729479505 + 2.04233320232 -0.11475402467 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 + 2.07236751412 -0.10746554003 + 2.08237895139 -0.10514296430 + 2.09239038865 -0.10287176892 + 2.10240182592 -0.10065076271 + 2.11241326319 -0.09847879009 + 2.12242470045 -0.09635472943 + 2.13243613772 -0.09427749129 + 2.14244757498 -0.09224601705 + 2.15245901225 -0.09025927707 + 2.16247044952 -0.08831626917 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 + 2.19250476132 -0.08273999741 + 2.20251619858 -0.08096239425 + 2.21252763585 -0.07922387373 + 2.22253907311 -0.07752356917 + 2.23255051038 -0.07586063229 + 2.24256194765 -0.07423423247 + 2.25257338491 -0.07264355590 + 2.26258482218 -0.07108780499 + 2.27259625945 -0.06956619771 + 2.28260769671 -0.06807796726 + 2.29261913398 -0.06662236165 + 2.30263057124 -0.06519864333 + 2.31264200851 -0.06380608929 + 2.32265344578 -0.06244399066 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 + 2.35268775758 -0.05853355093 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 + 2.38272206938 -0.05487305062 + 2.39273350664 -0.05370548196 + 2.40274494391 -0.05256320856 + 2.41275638117 -0.05144564955 + 2.42276781844 -0.05035223836 + 2.43277925571 -0.04928242263 + 2.44279069297 -0.04823566402 + 2.45280213024 -0.04721143815 + 2.46281356751 -0.04620923433 + 2.47282500477 -0.04522855536 + 2.48283644204 -0.04426891727 + 2.49284787930 -0.04332984897 + 2.50285931657 -0.04241089204 + 2.51287075384 -0.04151160003 + 2.52288219110 -0.04063153834 + 2.53289362837 -0.03977028349 + 2.54290506564 -0.03892742355 + 2.55291650290 -0.03810255695 + 2.56292794017 -0.03729529481 + 2.57293937743 -0.03650524981 + 2.58295081470 -0.03573204494 + 2.59296225197 -0.03497530260 + 2.60297368923 -0.03423468348 + 2.61298512650 -0.03350985801 + 2.62299656377 -0.03280052290 + 2.63300800103 -0.03210633545 + 2.64301943830 -0.03142694708 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 + 2.74313381096 -0.02537705712 + 2.75314524823 -0.02484020540 + 2.76315668549 -0.02431468497 + 2.77316812276 -0.02380025070 + 2.78317956003 -0.02329666298 + 2.79319099729 -0.02280368761 + 2.80320243456 -0.02232109561 + 2.81321387183 -0.02184866318 + 2.82322530909 -0.02138617154 + 2.83323674636 -0.02093340681 + 2.84324818362 -0.02049015989 + 2.85325962089 -0.02005622637 + 2.86327105816 -0.01963140642 + 2.87328249542 -0.01921550466 + 2.88329393269 -0.01880833008 + 2.89330536996 -0.01840969594 + 2.90331680722 -0.01801941962 + 2.91332824449 -0.01763732259 + 2.92333968175 -0.01726323027 + 2.93335111902 -0.01689697197 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 + 2.96338543082 -0.01584355040 + 2.97339686809 -0.01550699552 + 2.98340830535 -0.01517747617 + 2.99341974262 -0.01485484306 + 3.00343117988 -0.01453895021 + 3.01344261715 -0.01422965485 + 3.02345405442 -0.01392681734 + 3.03346549168 -0.01363030111 + 3.04347692895 -0.01333997259 + 3.05348836622 -0.01305570113 + 3.06349980348 -0.01277735893 + 3.07351124075 -0.01250482099 + 3.08352267801 -0.01223796504 + 3.09353411528 -0.01197667148 + 3.10354555255 -0.01172082331 + 3.11355698981 -0.01147030609 + 3.12356842708 -0.01122500785 + 3.13357986435 -0.01098481907 + 3.14359130161 -0.01074963261 + 3.15360273888 -0.01051934364 + 3.16361417615 -0.01029384960 + 3.17362561341 -0.01007305014 + 3.18363705068 -0.00985684710 + 3.19364848794 -0.00964514443 + 3.20365992521 -0.00943784818 + 3.21367136248 -0.00923486638 + 3.22368279974 -0.00903610908 + 3.23369423701 -0.00884148822 + 3.24370567428 -0.00865091765 + 3.25371711154 -0.00846431308 + 3.26372854881 -0.00828159201 + 3.27373998607 -0.00810267373 + 3.28375142334 -0.00792747924 + 3.29376286061 -0.00775593124 + 3.30377429787 -0.00758795409 + 3.31378573514 -0.00742347372 + 3.32379717241 -0.00726241770 + 3.33380860967 -0.00710471508 + 3.34382004694 -0.00695029645 + 3.35383148420 -0.00679909388 + 3.36384292147 -0.00665104087 + 3.37385435874 -0.00650607232 + 3.38386579600 -0.00636412454 + 3.39387723327 -0.00622513517 + 3.40388867054 -0.00608904319 + 3.41390010780 -0.00595578885 + 3.42391154507 -0.00582531366 + 3.43392298233 -0.00569756035 + 3.44393441960 -0.00557247285 + 3.45394585687 -0.00544999628 + 3.46395729413 -0.00533007697 + 3.47396873140 -0.00521266234 + 3.48398016867 -0.00509770095 + 3.49399160593 -0.00498514248 + 3.50400304320 -0.00487493750 + 3.51401448046 -0.00476703768 + 3.52402591773 -0.00466139568 + 3.53403735500 -0.00455796507 + 3.54404879226 -0.00445670058 + 3.55406022953 -0.00435755781 + 3.56407166680 -0.00426049331 + 3.57408310406 -0.00416546460 + 3.58409454133 -0.00407242999 + 3.59410597860 -0.00398134862 + 3.60411741586 -0.00389218054 + 3.61412885313 -0.00380488655 + 3.62414029039 -0.00371942832 + 3.63415172766 -0.00363576833 + 3.64416316493 -0.00355386981 + 3.65417460219 -0.00347369678 + 3.66418603946 -0.00339521400 + 3.67419747673 -0.00331838692 + 3.68420891399 -0.00324318174 + 3.69422035126 -0.00316956534 + 3.70423178852 -0.00309750529 + 3.71424322579 -0.00302696980 + 3.72425466306 -0.00295792777 + 3.73426610032 -0.00289034871 + 3.74427753759 -0.00282420276 + 3.75428897486 -0.00275946068 + 3.76430041212 -0.00269609384 + 3.77431184939 -0.00263407419 + 3.78432328665 -0.00257337425 + 3.79433472392 -0.00251396713 + 3.80434616119 -0.00245582646 + 3.81435759845 -0.00239892640 + 3.82436903572 -0.00234324165 + 3.83438047299 -0.00228874742 + 3.84439191025 -0.00223541942 + 3.85440334752 -0.00218323386 + 3.86441478478 -0.00213216745 + 3.87442622205 -0.00208219736 + 3.88443765932 -0.00203330122 + 3.89444909658 -0.00198545713 + 3.90446053385 -0.00193864362 + 3.91447197112 -0.00189283966 + 3.92448340838 -0.00184802464 + 3.93449484565 -0.00180417838 + 3.94450628292 -0.00176128109 + 3.95451772018 -0.00171931341 + 3.96452915745 -0.00167825634 + 3.97454059471 -0.00163809129 + 3.98455203198 -0.00159880003 + 3.99456346925 -0.00156036468 + 4.00457490651 -0.00152276776 + 4.01458634378 -0.00148599212 + 4.02459778105 -0.00145002093 + 4.03460921831 -0.00141483775 + 4.04462065558 -0.00138042644 + 4.05463209284 -0.00134677120 + 4.06464353011 -0.00131385653 + 4.07465496738 -0.00128166726 + 4.08466640464 -0.00125018852 + 4.09467784191 -0.00121940572 + 4.10468927918 -0.00118930459 + 4.11470071644 -0.00115987110 + 4.12471215371 -0.00113109155 + 4.13472359097 -0.00110295249 + 4.14473502824 -0.00107544075 + 4.15474646551 -0.00104854341 + 4.16475790277 -0.00102224784 + 4.17476934004 -0.00099654164 + 4.18478077731 -0.00097141264 + 4.19479221457 -0.00094684895 + 4.20480365184 -0.00092283889 + 4.21481508910 -0.00089937102 + 4.22482652637 -0.00087643411 + 4.23483796364 -0.00085401720 + 4.24484940090 -0.00083210950 + 4.25486083817 -0.00081070047 + 4.26487227544 -0.00078977976 + 4.27488371270 -0.00076933723 + 4.28489514997 -0.00074936295 + 4.29490658723 -0.00072984719 + 4.30491802450 -0.00071078040 + 4.31492946177 -0.00069215322 + 4.32494089903 -0.00067395651 + 4.33495233630 -0.00065618126 + 4.34496377357 -0.00063881867 + 4.35497521083 -0.00062186010 + 4.36498664810 -0.00060529709 + 4.37499808537 -0.00058912135 + 4.38500952263 -0.00057332473 + 4.39502095990 -0.00055789928 + 4.40503239716 -0.00054283719 + 4.41504383443 -0.00052813081 + 4.42505527170 -0.00051377263 + 4.43506670896 -0.00049975531 + 4.44507814623 -0.00048607164 + 4.45508958350 -0.00047271455 + 4.46510102076 -0.00045967712 + 4.47511245803 -0.00044695256 + 4.48512389529 -0.00043453422 + 4.49513533256 -0.00042241559 + 4.50514676983 -0.00041059026 + 4.51515820709 -0.00039905197 + 4.52516964436 -0.00038779459 + 4.53518108163 -0.00037681210 + 4.54519251889 -0.00036609858 + 4.55520395616 -0.00035564827 + 4.56521539342 -0.00034545550 + 4.57522683069 -0.00033551471 + 4.58523826796 -0.00032582047 + 4.59524970522 -0.00031636742 + 4.60526114249 -0.00030715036 + 4.61527257976 -0.00029816413 + 4.62528401702 -0.00028940373 + 4.63529545429 -0.00028086423 + 4.64530689155 -0.00027254080 + 4.65531832882 -0.00026442870 + 4.66532976609 -0.00025652330 + 4.67534120335 -0.00024882006 + 4.68535264062 -0.00024131453 + 4.69536407789 -0.00023400235 + 4.70537551515 -0.00022687923 + 4.71538695242 -0.00021994098 + 4.72539838969 -0.00021318350 + 4.73540982695 -0.00020660275 + 4.74542126422 -0.00020019478 + 4.75543270148 -0.00019395573 + 4.76544413875 -0.00018788179 + 4.77545557602 -0.00018196926 + 4.78546701328 -0.00017621450 + 4.79547845055 -0.00017061393 + 4.80548988782 -0.00016516406 + 4.81550132508 -0.00015986147 + 4.82551276235 -0.00015470279 + 4.83552419961 -0.00014968473 + 4.84553563688 -0.00014480408 + 4.85554707415 -0.00014005766 + 4.86555851141 -0.00013544239 + 4.87556994868 -0.00013095522 + 4.88558138595 -0.00012659320 + 4.89559282321 -0.00012235339 + 4.90560426048 -0.00011823295 + 4.91561569774 -0.00011422908 + 4.92562713501 -0.00011033903 + 4.93563857228 -0.00010656012 + 4.94565000954 -0.00010288973 + 4.95566144681 -0.00009932526 + 4.96567288408 -0.00009586420 + 4.97568432134 -0.00009250408 + 4.98569575861 -0.00008924247 + 4.99570719587 -0.00008607699 + 5.00571863314 -0.00008300533 + 5.01573007041 -0.00008002520 + 5.02574150767 -0.00007713438 + 5.03575294494 -0.00007433067 + 5.04576438221 -0.00007161194 + 5.05577581947 -0.00006897609 + 5.06578725674 -0.00006642107 + 5.07579869400 -0.00006394486 + 5.08581013127 -0.00006154550 + 5.09582156854 -0.00005922105 + 5.10583300580 -0.00005696963 + 5.11584444307 -0.00005478939 + 5.12585588034 -0.00005267852 + 5.13586731760 -0.00005063524 + 5.14587875487 -0.00004865781 + 5.15589019214 -0.00004674453 + 5.16590162940 -0.00004489374 + 5.17591306667 -0.00004310380 + 5.18592450393 -0.00004137312 + 5.19593594120 -0.00003970014 + 5.20594737847 -0.00003808333 + 5.21595881573 -0.00003652119 + 5.22597025300 -0.00003501225 + 5.23598169027 -0.00003355510 + 5.24599312753 -0.00003214832 + 5.25600456480 -0.00003079054 + 5.26601600206 -0.00002948041 + 5.27602743933 -0.00002821662 + 5.28603887660 -0.00002699789 + 5.29605031386 -0.00002582295 + 5.30606175113 -0.00002469057 + 5.31607318840 -0.00002359955 + 5.32608462566 -0.00002254871 + 5.33609606293 -0.00002153691 + 5.34610750019 -0.00002056300 + 5.35611893746 -0.00001962589 + 5.36613037473 -0.00001872451 + 5.37614181199 -0.00001785779 + 5.38615324926 -0.00001702472 + 5.39616468653 -0.00001622427 + 5.40617612379 -0.00001545548 + 5.41618756106 -0.00001471736 + 5.42619899832 -0.00001400899 + 5.43621043559 -0.00001332945 + 5.44622187286 -0.00001267783 + 5.45623331012 -0.00001205326 + 5.46624474739 -0.00001145488 + 5.47625618466 -0.00001088186 + 5.48626762192 -0.00001033337 + 5.49627905919 -0.00000980863 + 5.50629049646 -0.00000930684 + 5.51630193372 -0.00000882726 + 5.52631337099 -0.00000836912 + 5.53632480825 -0.00000793172 + 5.54633624552 -0.00000751433 + 5.55634768279 -0.00000711627 + 5.56635912005 -0.00000673687 + 5.57637055732 -0.00000637546 + 5.58638199459 -0.00000603141 + 5.59639343185 -0.00000570409 + 5.60640486912 -0.00000539289 + 5.61641630638 -0.00000509722 + 5.62642774365 -0.00000481650 + 5.63643918092 -0.00000455016 + 5.64645061818 -0.00000429766 + 5.65646205545 -0.00000405846 + 5.66647349272 -0.00000383204 + 5.67648492998 -0.00000361789 + 5.68649636725 -0.00000341551 + 5.69650780451 -0.00000322444 + 5.70651924178 -0.00000304420 + 5.71653067905 -0.00000287433 + 5.72654211631 -0.00000271440 + 5.73655355358 -0.00000256397 + 5.74656499085 -0.00000242263 + 5.75657642811 -0.00000228996 + 5.76658786538 -0.00000216559 + 5.77659930264 -0.00000204912 + 5.78661073991 -0.00000194018 + 5.79662217718 -0.00000183841 + 5.80663361444 -0.00000174347 + 5.81664505171 -0.00000165501 + 5.82665648898 -0.00000157271 + 5.83666792624 -0.00000149625 + 5.84667936351 -0.00000142533 + 5.85669080077 -0.00000135964 + 5.86670223804 -0.00000129890 + 5.87671367531 -0.00000124283 + 5.88672511257 -0.00000119117 + 5.89673654984 -0.00000114365 + 5.90674798711 -0.00000110003 + 5.91675942437 -0.00000106007 + 5.92677086164 -0.00000102353 + 5.93678229891 -0.00000099021 + 5.94679373617 -0.00000095988 + 5.95680517344 -0.00000093233 + 5.96681661070 -0.00000090738 + 5.97682804797 -0.00000088484 + 5.98683948524 -0.00000086452 + 5.99685092250 -0.00000084625 + 6.00686235977 -0.00000082986 + 6.01687379704 -0.00000081521 + 6.02688523430 -0.00000080214 + 6.03689667157 -0.00000079050 + 6.04690810883 -0.00000078017 + 6.05691954610 -0.00000077101 + 6.06693098337 -0.00000076290 + 6.07694242063 -0.00000075574 + 6.08695385790 -0.00000074942 + 6.09696529517 -0.00000074383 + 6.10697673243 -0.00000073889 + 6.11698816970 -0.00000073450 + 6.12699960696 -0.00000073060 + 6.13701104423 -0.00000072710 + 6.14702248150 -0.00000072395 + 6.15703391876 -0.00000072107 + 6.16704535603 -0.00000071842 + 6.17705679330 -0.00000071595 + 6.18706823056 -0.00000071360 + 6.19707966783 -0.00000071135 + 6.20709110509 -0.00000070917 + 6.21710254236 -0.00000070705 + 6.22711397963 -0.00000070495 + 6.23712541689 -0.00000070287 + 6.24713685416 0.00000000000 +# Vlocal:_______________________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 + 0.64073198504 -5.42162551041 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 + 0.73083492044 -5.07704399582 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 + 0.90102935397 -4.39209501982 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 + 0.94107510303 -4.23260329512 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 + 1.00114372663 -4.00071867763 + 1.01115516389 -3.96319553927 + 1.02116660116 -3.92604270249 + 1.03117803843 -3.88927655097 + 1.04118947569 -3.85291252519 + 1.05120091296 -3.81696510959 + 1.06121235023 -3.78144782156 + 1.07122378749 -3.74637320128 + 1.08123522476 -3.71175280019 + 1.09124666202 -3.67759716614 + 1.10125809929 -3.64391582447 + 1.11126953656 -3.61071725338 + 1.12128097382 -3.57800885284 + 1.13129241109 -3.54579690626 + 1.14130384836 -3.51408653482 + 1.15131528562 -3.48288164431 + 1.16132672289 -3.45218486550 + 1.17133816015 -3.42199748942 + 1.18134959742 -3.39231938436 + 1.19136103469 -3.36314892915 + 1.20137247195 -3.33448302764 + 1.21138390922 -3.30631724596 + 1.22139534649 -3.27864632648 + 1.23140678375 -3.25146442905 + 1.24141822102 -3.22476497894 + 1.25142965829 -3.19854045339 + 1.26144109555 -3.17278028701 + 1.27145253282 -3.14746807056 + 1.28146397008 -3.12258289678 + 1.29147540735 -3.09810519285 + 1.30148684462 -3.07402606839 + 1.31149828188 -3.05033892090 + 1.32150971915 -3.02703678172 + 1.33152115642 -3.00410868448 + 1.34153259368 -2.98154452953 + 1.35154403095 -2.95933644633 + 1.36155546821 -2.93747544446 + 1.37156690548 -2.91595266769 + 1.38157834275 -2.89475960916 + 1.39158978001 -2.87388787366 + 1.40160121728 -2.85332923709 + 1.41161265455 -2.83307567290 + 1.42162409181 -2.81311935783 + 1.43163552908 -2.79345268254 + 1.44164696634 -2.77406826026 + 1.45165840361 -2.75495893353 + 1.46166984088 -2.73611777908 + 1.47168127814 -2.71753811147 + 1.48169271541 -2.69921348507 + 1.49170415268 -2.68113769438 + 1.50171558994 -2.66330477308 + 1.51172702721 -2.64570899161 + 1.52173846447 -2.62834485367 + 1.53174990174 -2.61120709130 + 1.54176133901 -2.59429065923 + 1.55177277627 -2.57759072814 + 1.56178421354 -2.56110267712 + 1.57179565081 -2.54482208538 + 1.58180708807 -2.52874472357 + 1.59181852534 -2.51286654461 + 1.60182996261 -2.49718367383 + 1.61184139987 -2.48169239923 + 1.62185283714 -2.46638916138 + 1.63186427440 -2.45127054352 + 1.64187571167 -2.43633326135 + 1.65188714894 -2.42157415343 + 1.66189858620 -2.40699017117 + 1.67191002347 -2.39257836980 + 1.68192146074 -2.37833589910 + 1.69193289800 -2.36425999510 + 1.70194433527 -2.35034797173 + 1.71195577253 -2.33659721345 + 1.72196720980 -2.32300516805 + 1.73197864707 -2.30956934030 + 1.74199008433 -2.29628728612 + 1.75200152160 -2.28315660735 + 1.76201295887 -2.27017494718 + 1.77202439613 -2.25733998613 + 1.78203583340 -2.24464943874 + 1.79204727066 -2.23210105067 + 1.80205870793 -2.21969259660 + 1.81207014520 -2.20742187846 + 1.82208158246 -2.19528672421 + 1.83209301973 -2.18328498711 + 1.84210445700 -2.17141454531 + 1.85211589426 -2.15967330210 + 1.86212733153 -2.14805918595 + 1.87213876879 -2.13657015142 + 1.88215020606 -2.12520417961 + 1.89216164333 -2.11395927962 + 1.90217308059 -2.10283348926 + 1.91218451786 -2.09182487644 + 1.92219595513 -2.08093154023 + 1.93220739239 -2.07015161218 + 1.94221882966 -2.05948325760 + 1.95223026692 -2.04892467639 + 1.96224170419 -2.03847410417 + 1.97225314146 -2.02812981288 + 1.98226457872 -2.01789011178 + 1.99227601599 -2.00775334776 + 2.00228745326 -1.99771790567 + 2.01229889052 -1.98778220850 + 2.02231032779 -1.97794471723 + 2.03232176506 -1.96820393068 + 2.04233320232 -1.95855838503 + 2.05234463959 -1.94900665319 + 2.06235607685 -1.93954734412 + 2.07236751412 -1.93017910182 + 2.08237895139 -1.92090060419 + 2.09239038865 -1.91171056203 + 2.10240182592 -1.90260771763 + 2.11241326319 -1.89359084356 + 2.12242470045 -1.88465874124 + 2.13243613772 -1.87581023937 + 2.14244757498 -1.86704419272 + 2.15245901225 -1.85835948046 + 2.16247044952 -1.84975500482 + 2.17248188678 -1.84122968987 + 2.18249332405 -1.83278247998 + 2.19250476132 -1.82441233882 + 2.20251619858 -1.81611824802 + 2.21252763585 -1.80789920616 + 2.22253907311 -1.79975422788 + 2.23255051038 -1.79168234294 + 2.24256194765 -1.78368259552 + 2.25257338491 -1.77575404361 + 2.26258482218 -1.76789575842 + 2.27259625945 -1.76010682400 + 2.28260769671 -1.75238633689 + 2.29261913398 -1.74473340592 + 2.30263057124 -1.73714715190 + 2.31264200851 -1.72962670784 + 2.32265344578 -1.72217121871 + 2.33266488304 -1.71477984147 + 2.34267632031 -1.70745174537 + 2.35268775758 -1.70018611179 + 2.36269919484 -1.69298213449 + 2.37271063211 -1.68583901982 + 2.38272206938 -1.67875598665 + 2.39273350664 -1.67173226668 + 2.40274494391 -1.66476710451 + 2.41275638117 -1.65785975763 + 2.42276781844 -1.65100949653 + 2.43277925571 -1.64421560475 + 2.44279069297 -1.63747737872 + 2.45280213024 -1.63079412779 + 2.46281356751 -1.62416517404 + 2.47282500477 -1.61758985215 + 2.48283644204 -1.61106750919 + 2.49284787930 -1.60459750437 + 2.50285931657 -1.59817920885 + 2.51287075384 -1.59181200517 + 2.52288219110 -1.58549528710 + 2.53289362837 -1.57922845904 + 2.54290506564 -1.57301093649 + 2.55291650290 -1.56684214490 + 2.56292794017 -1.56072152208 + 2.57293937743 -1.55464850708 + 2.58295081470 -1.54862254902 + 2.59296225197 -1.54264309624 + 2.60297368923 -1.53670963522 + 2.61298512650 -1.53082166207 + 2.62299656377 -1.52497869912 + 2.63300800103 -1.51918022927 + 2.64301943830 -1.51342572955 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 + 2.74313381096 -1.45819085976 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 + 2.77316812276 -1.44239807286 + 2.78317956003 -1.43720955567 + 2.79319099729 -1.43205823234 + 2.80320243456 -1.42694370435 + 2.81321387183 -1.42186557888 + 2.82322530909 -1.41682346867 + 2.83323674636 -1.41181699193 + 2.84324818362 -1.40684577224 + 2.85325962089 -1.40190943846 + 2.86327105816 -1.39700762467 + 2.87328249542 -1.39213997002 + 2.88329393269 -1.38730611871 + 2.89330536996 -1.38250571983 + 2.90331680722 -1.37773842734 + 2.91332824449 -1.37300389992 + 2.92333968175 -1.36830180096 + 2.93335111902 -1.36363179842 + 2.94336255629 -1.35899356480 + 2.95337399355 -1.35438677703 + 2.96338543082 -1.34981111640 + 2.97339686809 -1.34526626849 + 2.98340830535 -1.34075192310 + 2.99341974262 -1.33626777418 + 3.00343117988 -1.33181351977 + 3.01344261715 -1.32738886193 + 3.02345405442 -1.32299350666 + 3.03346549168 -1.31862716383 + 3.04347692895 -1.31428954714 + 3.05348836622 -1.30998037405 + 3.06349980348 -1.30569936570 + 3.07351124075 -1.30144624686 + 3.08352267801 -1.29722074588 + 3.09353411528 -1.29302259462 + 3.10354555255 -1.28885152842 + 3.11355698981 -1.28470728600 + 3.12356842708 -1.28058960944 + 3.13357986435 -1.27649824413 + 3.14359130161 -1.27243293868 + 3.15360273888 -1.26839344491 + 3.16361417615 -1.26437951776 + 3.17362561341 -1.26039091528 + 3.18363705068 -1.25642739856 + 3.19364848794 -1.25248873169 + 3.20365992521 -1.24857468170 + 3.21367136248 -1.24468501855 + 3.22368279974 -1.24081951503 + 3.23369423701 -1.23697794673 + 3.24370567428 -1.23316009204 + 3.25371711154 -1.22936573204 + 3.26372854881 -1.22559465055 + 3.27373998607 -1.22184663399 + 3.28375142334 -1.21812147141 + 3.29376286061 -1.21441895443 + 3.30377429787 -1.21073887717 + 3.31378573514 -1.20708103626 + 3.32379717241 -1.20344523076 + 3.33380860967 -1.19983126216 + 3.34382004694 -1.19623893432 + 3.35383148420 -1.19266805343 + 3.36384292147 -1.18911842799 + 3.37385435874 -1.18558986879 + 3.38386579600 -1.18208218886 + 3.39387723327 -1.17859520342 + 3.40388867054 -1.17512872989 + 3.41390010780 -1.17168258782 + 3.42391154507 -1.16825659885 + 3.43392298233 -1.16485058670 + 3.44393441960 -1.16146437713 + 3.45394585687 -1.15809779794 + 3.46395729413 -1.15475067895 + 3.47396873140 -1.15142285193 + 3.48398016867 -1.14811415063 + 3.49399160593 -1.14482441068 + 3.50400304320 -1.14155346952 + 3.51401448046 -1.13830116643 + 3.52402591773 -1.13506734254 + 3.53403735500 -1.13185184068 + 3.54404879226 -1.12865450564 + 3.55406022953 -1.12547518391 + 3.56407166680 -1.12231372373 + 3.57408310406 -1.11916997507 + 3.58409454133 -1.11604378951 + 3.59410597860 -1.11293502026 + 3.60411741586 -1.10984352217 + 3.61412885313 -1.10676915168 + 3.62414029039 -1.10371176683 + 3.63415172766 -1.10067122727 + 3.64416316493 -1.09764739416 + 3.65417460219 -1.09464013018 + 3.66418603946 -1.09164929955 + 3.67419747673 -1.08867476791 + 3.68420891399 -1.08571640240 + 3.69422035126 -1.08277407159 + 3.70423178852 -1.07984764545 + 3.71424322579 -1.07693699539 + 3.72425466306 -1.07404199416 + 3.73426610032 -1.07116251591 + 3.74427753759 -1.06829843610 + 3.75428897486 -1.06544963153 + 3.76430041212 -1.06261598035 + 3.77431184939 -1.05979736197 + 3.78432328665 -1.05699365707 + 3.79433472392 -1.05420474765 + 3.80434616119 -1.05143051686 + 3.81435759845 -1.04867084915 + 3.82436903572 -1.04592563012 + 3.83438047299 -1.04319474659 + 3.84439191025 -1.04047808656 + 3.85440334752 -1.03777553921 + 3.86441478478 -1.03508699484 + 3.87442622205 -1.03241234490 + 3.88443765932 -1.02975148196 + 3.89444909658 -1.02710429970 + 3.90446053385 -1.02447069287 + 3.91447197112 -1.02185055732 + 3.92448340838 -1.01924378995 + 3.93449484565 -1.01665028870 + 3.94450628292 -1.01406995257 + 3.95451772018 -1.01150268157 + 3.96452915745 -1.00894837671 + 3.97454059471 -1.00640694002 + 3.98455203198 -1.00387827450 + 3.99456346925 -1.00136228413 + 4.00457490651 -0.99885887383 + 4.01458634378 -0.99636794949 + 4.02459778105 -0.99388941792 + 4.03460921831 -0.99142318686 + 4.04462065558 -0.98896916499 + 4.05463209284 -0.98652726185 + 4.06464353011 -0.98409738790 + 4.07465496738 -0.98167945448 + 4.08466640464 -0.97927337379 + 4.09467784191 -0.97687905889 + 4.10468927918 -0.97449642367 + 4.11470071644 -0.97212538288 + 4.12471215371 -0.96976585209 + 4.13472359097 -0.96741774769 + 4.14473502824 -0.96508098687 + 4.15474646551 -0.96275548765 + 4.16475790277 -0.96044116880 + 4.17476934004 -0.95813794990 + 4.18478077731 -0.95584575127 + 4.19479221457 -0.95356449402 + 4.20480365184 -0.95129409998 + 4.21481508910 -0.94903449174 + 4.22482652637 -0.94678559262 + 4.23483796364 -0.94454732666 + 4.24484940090 -0.94231961864 + 4.25486083817 -0.94010239402 + 4.26487227544 -0.93789557897 + 4.27488371270 -0.93569910036 + 4.28489514997 -0.93351288573 + 4.29490658723 -0.93133686331 + 4.30491802450 -0.92917096199 + 4.31492946177 -0.92701511133 + 4.32494089903 -0.92486924153 + 4.33495233630 -0.92273328343 + 4.34496377357 -0.92060716853 + 4.35497521083 -0.91849082892 + 4.36498664810 -0.91638419735 + 4.37499808537 -0.91428720716 + 4.38500952263 -0.91219979232 + 4.39502095990 -0.91012188739 + 4.40503239716 -0.90805342752 + 4.41504383443 -0.90599434848 + 4.42505527170 -0.90394458657 + 4.43506670896 -0.90190407873 + 4.44507814623 -0.89987276240 + 4.45508958350 -0.89785057563 + 4.46510102076 -0.89583745700 + 4.47511245803 -0.89383334566 + 4.48512389529 -0.89183818129 + 4.49513533256 -0.88985190410 + 4.50514676983 -0.88787445484 + 4.51515820709 -0.88590577480 + 4.52516964436 -0.88394580577 + 4.53518108163 -0.88199449005 + 4.54519251889 -0.88005177046 + 4.55520395616 -0.87811759033 + 4.56521539342 -0.87619189348 + 4.57522683069 -0.87427462420 + 4.58523826796 -0.87236572732 + 4.59524970522 -0.87046514809 + 4.60526114249 -0.86857283227 + 4.61527257976 -0.86668872609 + 4.62528401702 -0.86481277624 + 4.63529545429 -0.86294492986 + 4.64530689155 -0.86108513456 + 4.65531832882 -0.85923333839 + 4.66532976609 -0.85738948987 + 4.67534120335 -0.85555353793 + 4.68535264062 -0.85372543196 + 4.69536407789 -0.85190512177 + 4.70537551515 -0.85009255760 + 4.71538695242 -0.84828769011 + 4.72539838969 -0.84649047039 + 4.73540982695 -0.84470084991 + 4.74542126422 -0.84291878060 + 4.75543270148 -0.84114421474 + 4.76544413875 -0.83937710504 + 4.77545557602 -0.83761740462 + 4.78546701328 -0.83586506697 + 4.79547845055 -0.83412004598 + 4.80548988782 -0.83238229592 + 4.81550132508 -0.83065177144 + 4.82551276235 -0.82892842756 + 4.83552419961 -0.82721221969 + 4.84553563688 -0.82550310359 + 4.85554707415 -0.82380103540 + 4.86555851141 -0.82210597162 + 4.87556994868 -0.82041786908 + 4.88558138595 -0.81873668501 + 4.89559282321 -0.81706237695 + 4.90560426048 -0.81539490280 + 4.91561569774 -0.81373422080 + 4.92562713501 -0.81208028955 + 4.93563857228 -0.81043306795 + 4.94565000954 -0.80879251526 + 4.95566144681 -0.80715859107 + 4.96567288408 -0.80553125527 + 4.97568432134 -0.80391046811 + 4.98569575861 -0.80229619013 + 4.99570719587 -0.80068838220 + 5.00571863314 -0.79908700550 + 5.01573007041 -0.79749202151 + 5.02574150767 -0.79590339204 + 5.03575294494 -0.79432107919 + 5.04576438221 -0.79274504534 + 5.05577581947 -0.79117525322 + 5.06578725674 -0.78961166579 + 5.07579869400 -0.78805424637 + 5.08581013127 -0.78650295851 + 5.09582156854 -0.78495776608 + 5.10583300580 -0.78341863323 + 5.11584444307 -0.78188552437 + 5.12585588034 -0.78035840422 + 5.13586731760 -0.77883723775 + 5.14587875487 -0.77732199021 + 5.15589019214 -0.77581262712 + 5.16590162940 -0.77430911426 + 5.17591306667 -0.77281141768 + 5.18592450393 -0.77131950371 + 5.19593594120 -0.76983333892 + 5.20594737847 -0.76835289013 + 5.21595881573 -0.76687812444 + 5.22597025300 -0.76540900918 + 5.23598169027 -0.76394551195 + 5.24599312753 -0.76248760058 + 5.25600456480 -0.76103524315 + 5.26601600206 -0.75958840799 + 5.27602743933 -0.75814706365 + 5.28603887660 -0.75671117893 + 5.29605031386 -0.75528072288 + 5.30606175113 -0.75385566477 + 5.31607318840 -0.75243597410 + 5.32608462566 -0.75102162060 + 5.33609606293 -0.74961257423 + 5.34610750019 -0.74820880518 + 5.35611893746 -0.74681028385 + 5.36613037473 -0.74541698088 + 5.37614181199 -0.74402886711 + 5.38615324926 -0.74264591360 + 5.39616468653 -0.74126809164 + 5.40617612379 -0.73989537271 + 5.41618756106 -0.73852772851 + 5.42619899832 -0.73716513096 + 5.43621043559 -0.73580755218 + 5.44622187286 -0.73445496448 + 5.45623331012 -0.73310734040 + 5.46624474739 -0.73176465266 + 5.47625618466 -0.73042687418 + 5.48626762192 -0.72909397810 + 5.49627905919 -0.72776593774 + 5.50629049646 -0.72644272660 + 5.51630193372 -0.72512431839 + 5.52631337099 -0.72381068701 + 5.53632480825 -0.72250180655 + 5.54633624552 -0.72119765128 + 5.55634768279 -0.71989819565 + 5.56635912005 -0.71860341431 + 5.57637055732 -0.71731328209 + 5.58638199459 -0.71602777398 + 5.59639343185 -0.71474686517 + 5.60640486912 -0.71347053102 + 5.61641630638 -0.71219874708 + 5.62642774365 -0.71093148904 + 5.63643918092 -0.70966873279 + 5.64645061818 -0.70841045440 + 5.65646205545 -0.70715663007 + 5.66647349272 -0.70590723621 + 5.67648492998 -0.70466224938 + 5.68649636725 -0.70342164629 + 5.69650780451 -0.70218540383 + 5.70651924178 -0.70095349906 + 5.71653067905 -0.69972590918 + 5.72654211631 -0.69850261156 + 5.73655355358 -0.69728358374 + 5.74656499085 -0.69606880339 + 5.75657642811 -0.69485824835 + 5.76658786538 -0.69365189662 + 5.77659930264 -0.69244972635 + 5.78661073991 -0.69125171582 + 5.79662217718 -0.69005784349 + 5.80663361444 -0.68886808795 + 5.81664505171 -0.68768242794 + 5.82665648898 -0.68650084235 + 5.83666792624 -0.68532331022 + 5.84667936351 -0.68414981073 + 5.85669080077 -0.68298032318 + 5.86670223804 -0.68181482705 + 5.87671367531 -0.68065330194 + 5.88672511257 -0.67949572758 + 5.89673654984 -0.67834208385 + 5.90674798711 -0.67719235077 + 5.91675942437 -0.67604650848 + 5.92677086164 -0.67490453727 + 5.93678229891 -0.67376641756 + 5.94679373617 -0.67263212990 + 5.95680517344 -0.67150165495 + 5.96681661070 -0.67037497355 + 5.97682804797 -0.66925206661 + 5.98683948524 -0.66813291520 + 5.99685092250 -0.66701750053 + 6.00686235977 -0.66590580389 + 6.01687379704 -0.66479780674 + 6.02688523430 -0.66369349063 + 6.03689667157 -0.66259283725 + 6.04690810883 -0.66149582841 + 6.05691954610 -0.66040244603 + 6.06693098337 -0.65931267217 + 6.07694242063 -0.65822648899 + 6.08695385790 -0.65714387877 + 6.09696529517 -0.65606482391 + 6.10697673243 -0.65498930693 + 6.11698816970 -0.65391731045 + 6.12699960696 -0.65284881723 + 6.13701104423 -0.65178381010 + 6.14702248150 -0.65072227205 + 6.15703391876 -0.64966418615 + 6.16704535603 -0.64860953558 + 6.17705679330 -0.64755830364 + 6.18706823056 -0.64651047374 + 6.19707966783 -0.64546602939 + 6.20709110509 -0.64442495420 + 6.21710254236 -0.64338723191 + 6.22711397963 -0.64235284634 + 6.23712541689 -0.64132178143 + 6.24713685416 -0.64029332051 +# Core:__________________________ + 262 0.01001989337 2.61519216974 # npts, delta, cutoff + 0.00000000000 0.87236701390 + 0.01001989337 0.87200154737 + 0.02003978674 0.87090598593 + 0.03005968011 0.86908291315 + 0.04007957348 0.86653661495 + 0.05009946685 0.86327306742 + 0.06011936022 0.85929991675 + 0.07013925359 0.85462645159 + 0.08015914697 0.84926356764 + 0.09017904034 0.84322372913 + 0.10019893371 0.83652092332 + 0.11021882708 0.82917060772 + 0.12023872045 0.82118965753 + 0.13025861382 0.81259630320 + 0.14027850719 0.80341006345 + 0.15029840056 0.79365167872 + 0.16031829393 0.78334303544 + 0.17033818730 0.77250708996 + 0.18035808067 0.76116778731 + 0.19037797404 0.74934997856 + 0.20039786741 0.73707933484 + 0.21041776078 0.72438225958 + 0.22043765415 0.71128579873 + 0.23045754752 0.69781755035 + 0.24047744090 0.68400557257 + 0.25049733427 0.66987829152 + 0.26051722764 0.65546440905 + 0.27053712101 0.64079281080 + 0.28055701438 0.62589247505 + 0.29057690775 0.61079238242 + 0.30059680112 0.59552142736 + 0.31061669449 0.58010833106 + 0.32063658786 0.56458155717 + 0.33065648123 0.54896922904 + 0.34067637460 0.53329905098 + 0.35069626797 0.51759823149 + 0.36071616134 0.50189341054 + 0.37073605471 0.48621059043 + 0.38075594808 0.47057507003 + 0.39077584145 0.45501138358 + 0.40079573483 0.43954324378 + 0.41081562820 0.42419348861 + 0.42083552157 0.40898403352 + 0.43085541494 0.39393582767 + 0.44087530831 0.37906881496 + 0.45089520168 0.36440190024 + 0.46091509505 0.34995291995 + 0.47093498842 0.33573861753 + 0.48095488179 0.32177462386 + 0.49097477516 0.30807544244 + 0.50099466853 0.29465443916 + 0.51101456190 0.28152383667 + 0.52103445527 0.26869471321 + 0.53105434864 0.25617700635 + 0.54107424201 0.24397952001 + 0.55109413538 0.23210993636 + 0.56111402876 0.22057483164 + 0.57113392213 0.20937969491 + 0.58115381550 0.19852895104 + 0.59117370887 0.18802598696 + 0.60119360224 0.17787318067 + 0.61121349561 0.16807193307 + 0.62123338898 0.15862270282 + 0.63125328235 0.14952504313 + 0.64127317572 0.14077764091 + 0.65129306909 0.13237835758 + 0.66131296246 0.12432427135 + 0.67133285583 0.11661172160 + 0.68135274920 0.10923635341 + 0.69137264257 0.10219316340 + 0.70139253594 0.09547654613 + 0.71141242932 0.08908034108 + 0.72143232269 0.08299787923 + 0.73145221606 0.07722203008 + 0.74147210943 0.07174524830 + 0.75149200280 0.06655961951 + 0.76151189617 0.06165690581 + 0.77153178954 0.05702859026 + 0.78155168291 0.05266592032 + 0.79157157628 0.04855995014 + 0.80159146965 0.04470158148 + 0.81161136302 0.04108160322 + 0.82163125639 0.03769072926 + 0.83165114976 0.03451963474 + 0.84167104313 0.03155899046 + 0.85169093650 0.02879949555 + 0.86171082987 0.02623190812 + 0.87173072325 0.02384707401 + 0.88175061662 0.02163595358 + 0.89177050999 0.01958964636 + 0.90179040336 0.01769941385 + 0.91181029673 0.01595670015 + 0.92183019010 0.01435315056 + 0.93185008347 0.01288062835 + 0.94186997684 0.01153122939 + 0.95188987021 0.01029729490 + 0.96190976358 0.00917142238 + 0.97192965695 0.00814647470 + 0.98194955032 0.00721558735 + 0.99196944369 0.00637217411 + 1.00198933706 0.00560993109 + 1.01200923043 0.00492283916 + 1.02202912380 0.00430516504 + 1.03204901718 0.00375146093 + 1.04206891055 0.00325656297 + 1.05208880392 0.00281558844 + 1.06210869729 0.00242393191 + 1.07212859066 0.00207726038 + 1.08214848403 0.00177150758 + 1.09216837740 0.00150286736 + 1.10218827077 0.00126778645 + 1.11220816414 0.00106295661 + 1.12222805751 0.00088530612 + 1.13224795088 0.00073199097 + 1.14226784425 0.00060038558 + 1.15228773762 0.00048807328 + 1.16230763099 0.00039283650 + 1.17232752436 0.00031264695 + 1.18234741774 0.00024565554 + 1.19236731111 0.00019018248 + 1.20238720448 0.00014470722 + 1.21240709785 0.00010785867 + 1.22242699122 0.00007840544 + 1.23244688459 0.00005524630 + 1.24246677796 0.00003740090 + 1.25248667133 0.00002400071 + 1.26250656470 0.00001428028 + 1.27252645807 0.00000756884 + 1.28254635144 0.00000328214 + 1.29256624481 0.00000091481 + 1.30258613818 0.00000003296 + 1.31260603155 0.00000026724 + 1.32262592492 0.00000130623 + 1.33264581829 0.00000289033 + 1.34266571167 0.00000480590 + 1.35268560504 0.00000687997 + 1.36270549841 0.00000897514 + 1.37272539178 0.00001098506 + 1.38274528515 0.00001283015 + 1.39276517852 0.00001445373 + 1.40278507189 0.00001581848 + 1.41280496526 0.00001690332 + 1.42282485863 0.00001770047 + 1.43284475200 0.00001821292 + 1.44286464537 0.00001845219 + 1.45288453874 0.00001843626 + 1.46290443211 0.00001818793 + 1.47292432548 0.00001773321 + 1.48294421885 0.00001710009 + 1.49296411222 0.00001631746 + 1.50298400560 0.00001541417 + 1.51300389897 0.00001441832 + 1.52302379234 0.00001335666 + 1.53304368571 0.00001225415 + 1.54306357908 0.00001113361 + 1.55308347245 0.00001001551 + 1.56310336582 0.00000891785 + 1.57312325919 0.00000785604 + 1.58314315256 0.00000684298 + 1.59316304593 0.00000588905 + 1.60318293930 0.00000500231 + 1.61320283267 0.00000418852 + 1.62322272604 0.00000345144 + 1.63324261941 0.00000279292 + 1.64326251278 0.00000221314 + 1.65328240615 0.00000171084 + 1.66330229953 0.00000128349 + 1.67332219290 0.00000092750 + 1.68334208627 0.00000063847 + 1.69336197964 0.00000041130 + 1.70338187301 0.00000024046 + 1.71340176638 0.00000012009 + 1.72342165975 0.00000004416 + 1.73344155312 0.00000000663 + 1.74346144649 0.00000000155 + 1.75348133986 0.00000002317 + 1.76350123323 0.00000006601 + 1.77352112660 0.00000012495 + 1.78354101997 0.00000019525 + 1.79356091334 0.00000027265 + 1.80358080671 0.00000035331 + 1.81360070009 0.00000043392 + 1.82362059346 0.00000051163 + 1.83364048683 0.00000058407 + 1.84366038020 0.00000064934 + 1.85368027357 0.00000070599 + 1.86370016694 0.00000075297 + 1.87372006031 0.00000078962 + 1.88373995368 0.00000081563 + 1.89375984705 0.00000083100 + 1.90377974042 0.00000083600 + 1.91379963379 0.00000083113 + 1.92381952716 0.00000081707 + 1.93383942053 0.00000079466 + 1.94385931390 0.00000076485 + 1.95387920727 0.00000072869 + 1.96389910064 0.00000068725 + 1.97391899402 0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_coord b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_coord new file mode 100644 index 000000000..9a671acc5 --- /dev/null +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_coord @@ -0,0 +1,6 @@ +37.794523 0.000000 0.000000 +0.000000 37.794523 0.000000 +0.000000 0.000000 37.794523 +2 + 0.500000000000 0.500000000000 0.528013000000 2 T T T + 0.500000000000 0.500000000000 0.471987000000 1 T T T diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input new file mode 100644 index 000000000..135308b4b --- /dev/null +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input @@ -0,0 +1,41 @@ +IO.Title isolated CH with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-3 + +## Spin Polarisation +Spin.SpinPolarised T +Spin.FixSpin F +Spin.Magn 1.0000 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref new file mode 100644 index 000000000..9c105ade5 --- /dev/null +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref @@ -0,0 +1,91 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 37.7945 a0 x 37.7945 a0 x 37.7945 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 18.8973 18.8973 19.9560 2 + 2 18.8973 18.8973 17.8385 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/12/03 at 18:59 +0100 + Code was compiled on 2024/12/03 at 18:05 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-266-g018f6d62 + + Job title: isolated CH with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Spin-polarised electrons; population difference free + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.210 a0 x 0.210 a0 x 0.210 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.139 1 H | + | 2 12.011 4.000 6.509 9 C | + -------------------------------------------------------- + + The calculation will be performed on 1 process + + The calculation will be performed on 2 threads + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.57025E-03 after 4 iterations + | Number of electrons (u/d)= 3.000002 2.000002 + |* Harris-Foulkes energy = -6.192977992070597 Ha + + WARNING: For hybrid PBE0 forces are not consistent! + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 0.0000000000 0.1280359876 + force: 2 0.0000000000 0.0000000000 -0.1224210376 + + force: Maximum force : 0.12803599(Ha/a0) on atom 1 in z direction + force: Force Residual: 0.12525998 Ha/a0 + force: Total stress: -0.00069579 -0.00069579 -0.14086907 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 1981.173 MB + + Total run time was: 48.339 seconds diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/H_PBE_SZ_CQ.ion b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..134fc4206 --- /dev/null +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2021/02/06 at 16:18 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255224 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 0.26028104683 1.43213781311 + 0.27029185632 1.42299717314 + 0.28030266582 1.41364436277 + 0.29031347531 1.40409011574 + 0.30032428481 1.39434505482 + 0.31033509430 1.38441968091 + 0.32034590379 1.37432436547 + 0.33035671329 1.36406934614 + 0.34036752278 1.35366472507 + 0.35037833227 1.34312046995 + 0.36038914177 1.33244641697 + 0.37039995126 1.32165227563 + 0.38041076075 1.31074763480 + 0.39042157025 1.29974196964 + 0.40043237974 1.28864464905 + 0.41044318923 1.27746494296 + 0.42045399873 1.26621202936 + 0.43046480822 1.25489500038 + 0.44047561771 1.24352286722 + 0.45048642721 1.23210456360 + 0.46049723670 1.22064894730 + 0.47050804620 1.20916479960 + 0.48051885569 1.19766082252 + 0.49052966518 1.18614563362 + 0.50054047468 1.17462775819 + 0.51055128417 1.16311561896 + 0.52056209366 1.15161752334 + 0.53057290316 1.14014164812 + 0.54058371265 1.12869602198 + 0.55059452214 1.11728850594 + 0.56060533164 1.10592677176 + 0.57061614113 1.09461827923 + 0.58062695062 1.08337025177 + 0.59063776012 1.07218965161 + 0.60064856961 1.06108315432 + 0.61065937910 1.05005712345 + 0.62067018860 1.03911758559 + 0.63068099809 1.02827020618 + 0.64069180758 1.01752026688 + 0.65070261708 1.00687264443 + 0.66071342657 0.99633179185 + 0.67072423607 0.98590172198 + 0.68073504556 0.97558599407 + 0.69074585505 0.96538770341 + 0.70075666455 0.95530947455 + 0.71076747404 0.94535345800 + 0.72077828353 0.93552133092 + 0.73078909303 0.92581430161 + 0.74079990252 0.91623311803 + 0.75081071201 0.90677808017 + 0.76082152151 0.89744905638 + 0.77083233100 0.88824550330 + 0.78084314049 0.87916648941 + 0.79085394999 0.87021072173 + 0.80086475948 0.86137657557 + 0.81087556897 0.85266212680 + 0.82088637847 0.84406518633 + 0.83089718796 0.83558333644 + 0.84090799745 0.82721396833 + 0.85091880695 0.81895432052 + 0.86092961644 0.81080151767 + 0.87094042594 0.80275260911 + 0.88095123543 0.79480460685 + 0.89096204492 0.78695452231 + 0.90097285442 0.77919940158 + 0.91098366391 0.77153635846 + 0.92099447340 0.76396260519 + 0.93100528290 0.75647548019 + 0.94101609239 0.74907247266 + 0.95102690188 0.74175124377 + 0.96103771138 0.73450964406 + 0.97104852087 0.72734572700 + 0.98105933036 0.72025775855 + 0.99107013986 0.71324422257 + 1.00108094935 0.70630382231 + 1.01109175884 0.69943547975 + 1.02110256834 0.69263830857 + 1.03111337783 0.68591151436 + 1.04112418733 0.67925431698 + 1.05113499682 0.67266594246 + 1.06114580631 0.66614562738 + 1.07115661581 0.65969261707 + 1.08116742530 0.65330616551 + 1.09117823479 0.64698553538 + 1.10118904429 0.64072999795 + 1.11119985378 0.63453883298 + 1.12121066327 0.62841132865 + 1.13122147277 0.62234678148 + 1.14123228226 0.61634449622 + 1.15124309175 0.61040378579 + 1.16125390125 0.60452397114 + 1.17126471074 0.59870438124 + 1.18127552023 0.59294435291 + 1.19128632973 0.58724323082 + 1.20129713922 0.58160036732 + 1.21130794871 0.57601512241 + 1.22131875821 0.57048686364 + 1.23132956770 0.56501496600 + 1.24134037720 0.55959881187 + 1.25135118669 0.55423779094 + 1.26136199618 0.54893130005 + 1.27137280568 0.54367874323 + 1.28138361517 0.53847953151 + 1.29139442466 0.53333308287 + 1.30140523416 0.52823882220 + 1.31141604365 0.52319618116 + 1.32142685314 0.51820459812 + 1.33143766264 0.51326351810 + 1.34144847213 0.50837239264 + 1.35145928162 0.50353067979 + 1.36147009112 0.49873784398 + 1.37148090061 0.49399335594 + 1.38149171010 0.48929669267 + 1.39150251960 0.48464733731 + 1.40151332909 0.48004477909 + 1.41152413859 0.47548851326 + 1.42153494808 0.47097804100 + 1.43154575757 0.46651286936 + 1.44155656707 0.46209251118 + 1.45156737656 0.45771648500 + 1.46157818605 0.45338431504 + 1.47158899555 0.44909553107 + 1.48159980504 0.44484966836 + 1.49161061453 0.44064626764 + 1.50162142403 0.43648487499 + 1.51163223352 0.43236504179 + 1.52164304301 0.42828632465 + 1.53165385251 0.42424828536 + 1.54166466200 0.42025049079 + 1.55167547149 0.41629251285 + 1.56168628099 0.41237392843 + 1.57169709048 0.40849431930 + 1.58170789997 0.40465327211 + 1.59171870947 0.40085037826 + 1.60172951896 0.39708523388 + 1.61174032846 0.39335743976 + 1.62175113795 0.38966660129 + 1.63176194744 0.38601232839 + 1.64177275694 0.38239423548 + 1.65178356643 0.37881194139 + 1.66179437592 0.37526506931 + 1.67180518542 0.37175324676 + 1.68181599491 0.36827610549 + 1.69182680440 0.36483328147 + 1.70183761390 0.36142441481 + 1.71184842339 0.35804914970 + 1.72185923288 0.35470713439 + 1.73187004238 0.35139802110 + 1.74188085187 0.34812146598 + 1.75189166136 0.34487712910 + 1.76190247086 0.34166467432 + 1.77191328035 0.33848376931 + 1.78192408985 0.33533408549 + 1.79193489934 0.33221529793 + 1.80194570883 0.32912708538 + 1.81195651833 0.32606913017 + 1.82196732782 0.32304111817 + 1.83197813731 0.32004273876 + 1.84198894681 0.31707368479 + 1.85199975630 0.31413365252 + 1.86201056579 0.31122234156 + 1.87202137529 0.30833945489 + 1.88203218478 0.30548469873 + 1.89204299427 0.30265778258 + 1.90205380377 0.29985841913 + 1.91206461326 0.29708632424 + 1.92207542275 0.29434121688 + 1.93208623225 0.29162281911 + 1.94209704174 0.28893085605 + 1.95210785123 0.28626505581 + 1.96211866073 0.28362514949 + 1.97212947022 0.28101087109 + 1.98214027972 0.27842195754 + 1.99215108921 0.27585814861 + 2.00216189870 0.27331918692 + 2.01217270820 0.27080481785 + 2.02218351769 0.26831478956 + 2.03219432718 0.26584885293 + 2.04220513668 0.26340676151 + 2.05221594617 0.26098827153 + 2.06222675566 0.25859314184 + 2.07223756516 0.25622113388 + 2.08224837465 0.25387201165 + 2.09225918414 0.25154554167 + 2.10226999364 0.24924149300 + 2.11228080313 0.24695963712 + 2.12229161262 0.24469974799 + 2.13230242212 0.24246160195 + 2.14231323161 0.24024497776 + 2.15232404111 0.23804965652 + 2.16233485060 0.23587542163 + 2.17234566009 0.23372205884 + 2.18235646959 0.23158935613 + 2.19236727908 0.22947710376 + 2.20237808857 0.22738509420 + 2.21238889807 0.22531312210 + 2.22239970756 0.22326098430 + 2.23241051705 0.22122847977 + 2.24242132655 0.21921540962 + 2.25243213604 0.21722157705 + 2.26244294553 0.21524678731 + 2.27245375503 0.21329084772 + 2.28246456452 0.21135356763 + 2.29247537401 0.20943475839 + 2.30248618351 0.20753423331 + 2.31249699300 0.20565180768 + 2.32250780249 0.20378729872 + 2.33251861199 0.20194052556 + 2.34252942148 0.20011130924 + 2.35254023098 0.19829947264 + 2.36255104047 0.19650484053 + 2.37256184996 0.19472723949 + 2.38257265946 0.19296649790 + 2.39258346895 0.19122244596 + 2.40259427844 0.18949491562 + 2.41260508794 0.18778374060 + 2.42261589743 0.18608875632 + 2.43262670692 0.18440979997 + 2.44263751642 0.18274671037 + 2.45264832591 0.18109932808 + 2.46265913540 0.17946749527 + 2.47266994490 0.17785105578 + 2.48268075439 0.17624985506 + 2.49269156388 0.17466374019 + 2.50270237338 0.17309255981 + 2.51271318287 0.17153616416 + 2.52272399236 0.16999440500 + 2.53273480186 0.16846713567 + 2.54274561135 0.16695421100 + 2.55275642085 0.16545548735 + 2.56276723034 0.16397082257 + 2.57277803983 0.16250007596 + 2.58278884933 0.16104310832 + 2.59279965882 0.15959978185 + 2.60281046831 0.15816996022 + 2.61282127781 0.15675350849 + 2.62283208730 0.15535029312 + 2.63284289679 0.15396018197 + 2.64285370629 0.15258304426 + 2.65286451578 0.15121875057 + 2.66287532527 0.14986717281 + 2.67288613477 0.14852818423 + 2.68289694426 0.14720165940 + 2.69290775375 0.14588747418 + 2.70291856325 0.14458550572 + 2.71292937274 0.14329563244 + 2.72294018224 0.14201773402 + 2.73295099173 0.14075169140 + 2.74296180122 0.13949738674 + 2.75297261072 0.13825470344 + 2.76298342021 0.13702352608 + 2.77299422970 0.13580374045 + 2.78300503920 0.13459523355 + 2.79301584869 0.13339789351 + 2.80302665818 0.13221160965 + 2.81303746768 0.13103627242 + 2.82304827717 0.12987177342 + 2.83305908666 0.12871800536 + 2.84306989616 0.12757486206 + 2.85308070565 0.12644223847 + 2.86309151514 0.12532003060 + 2.87310232464 0.12420813554 + 2.88311313413 0.12310645147 + 2.89312394362 0.12201487761 + 2.90313475312 0.12093331421 + 2.91314556261 0.11986166259 + 2.92315637211 0.11879982507 + 2.93316718160 0.11774770498 + 2.94317799109 0.11670520667 + 2.95318880059 0.11567223546 + 2.96319961008 0.11464869767 + 2.97321041957 0.11363450059 + 2.98322122907 0.11262955247 + 2.99323203856 0.11163376249 + 3.00324284805 0.11064704081 + 3.01325365755 0.10966929849 + 3.02326446704 0.10870044752 + 3.03327527653 0.10774040082 + 3.04328608603 0.10678907220 + 3.05329689552 0.10584637634 + 3.06330770501 0.10491222885 + 3.07331851451 0.10398654619 + 3.08332932400 0.10306924567 + 3.09334013350 0.10216024550 + 3.10335094299 0.10125946469 + 3.11336175248 0.10036682312 + 3.12337256198 0.09948224148 + 3.13338337147 0.09860564131 + 3.14339418096 0.09773694494 + 3.15340499046 0.09687607549 + 3.16341579995 0.09602295692 + 3.17342660944 0.09517751394 + 3.18343741894 0.09433967205 + 3.19344822843 0.09350935752 + 3.20345903792 0.09268649739 + 3.21346984742 0.09187101944 + 3.22348065691 0.09106285220 + 3.23349146640 0.09026192496 + 3.24350227590 0.08946816771 + 3.25351308539 0.08868151119 + 3.26352389488 0.08790188682 + 3.27353470438 0.08712922677 + 3.28354551387 0.08636346389 + 3.29355632337 0.08560453170 + 3.30356713286 0.08485236445 + 3.31357794235 0.08410689704 + 3.32358875185 0.08336806504 + 3.33359956134 0.08263580470 + 3.34361037083 0.08191005290 + 3.35362118033 0.08119074720 + 3.36363198982 0.08047782578 + 3.37364279931 0.07977122747 + 3.38365360881 0.07907089172 + 3.39366441830 0.07837675860 + 3.40367522779 0.07768876880 + 3.41368603729 0.07700686362 + 3.42369684678 0.07633098496 + 3.43370765627 0.07566107531 + 3.44371846577 0.07499707777 + 3.45372927526 0.07433893599 + 3.46374008476 0.07368659422 + 3.47375089425 0.07303999727 + 3.48376170374 0.07239909053 + 3.49377251324 0.07176381992 + 3.50378332273 0.07113413194 + 3.51379413222 0.07050997362 + 3.52380494172 0.06989129253 + 3.53381575121 0.06927803679 + 3.54382656070 0.06867015502 + 3.55383737020 0.06806759639 + 3.56384817969 0.06747031056 + 3.57385898918 0.06687824774 + 3.58386979868 0.06629135861 + 3.59388060817 0.06570959436 + 3.60389141766 0.06513290668 + 3.61390222716 0.06456124776 + 3.62391303665 0.06399457024 + 3.63392384614 0.06343282726 + 3.64393465564 0.06287597245 + 3.65394546513 0.06232395989 + 3.66395627463 0.06177674410 + 3.67396708412 0.06123428011 + 3.68397789361 0.06069652337 + 3.69398870311 0.06016342977 + 3.70399951260 0.05963495567 + 3.71401032209 0.05911105785 + 3.72402113159 0.05859169353 + 3.73403194108 0.05807682036 + 3.74404275057 0.05756639641 + 3.75405356007 0.05706038018 + 3.76406436956 0.05655873056 + 3.77407517905 0.05606140688 + 3.78408598855 0.05556836886 + 3.79409679804 0.05507957663 + 3.80410760753 0.05459499070 + 3.81411841703 0.05411457198 + 3.82412922652 0.05363828179 + 3.83414003601 0.05316608181 + 3.84415084551 0.05269793410 + 3.85416165500 0.05223380110 + 3.86417246450 0.05177364564 + 3.87418327399 0.05131743089 + 3.88419408348 0.05086512039 + 3.89420489298 0.05041667806 + 3.90421570247 0.04997206815 + 3.91422651196 0.04953125527 + 3.92423732146 0.04909420438 + 3.93424813095 0.04866088079 + 3.94425894044 0.04823125014 + 3.95426974994 0.04780527841 + 3.96428055943 0.04738293191 + 3.97429136892 0.04696417729 + 3.98430217842 0.04654898152 + 3.99431298791 0.04613731189 + 4.00432379740 0.04572913600 + 4.01433460690 0.04532442178 + 4.02434541639 0.04492313747 + 4.03435622589 0.04452525161 + 4.04436703538 0.04413073305 + 4.05437784487 0.04373955094 + 4.06438865437 0.04335167473 + 4.07439946386 0.04296707416 + 4.08441027335 0.04258571928 + 4.09442108285 0.04220758040 + 4.10443189234 0.04183262814 + 4.11444270183 0.04146083338 + 4.12445351133 0.04109216731 + 4.13446432082 0.04072660137 + 4.14447513031 0.04036410728 + 4.15448593981 0.04000465703 + 4.16449674930 0.03964822289 + 4.17450755879 0.03929477738 + 4.18451836829 0.03894429329 + 4.19452917778 0.03859674365 + 4.20453998727 0.03825210179 + 4.21455079677 0.03791034123 + 4.22456160626 0.03757143581 + 4.23457241576 0.03723535956 + 4.24458322525 0.03690208679 + 4.25459403474 0.03657159203 + 4.26460484424 0.03624385007 + 4.27461565373 0.03591883594 + 4.28462646322 0.03559652488 + 4.29463727272 0.03527689237 + 4.30464808221 0.03495991414 + 4.31465889170 0.03464556614 + 4.32466970120 0.03433382452 + 4.33468051069 0.03402466568 + 4.34469132018 0.03371806624 + 4.35470212968 0.03341400302 + 4.36471293917 0.03311245308 + 4.37472374866 0.03281339366 + 4.38473455816 0.03251680224 + 4.39474536765 0.03222265649 + 4.40475617715 0.03193093432 + 4.41476698664 0.03164161380 + 4.42477779613 0.03135467322 + 4.43478860563 0.03107009109 + 4.44479941512 0.03078784609 + 4.45481022461 0.03050791711 + 4.46482103411 0.03023028323 + 4.47483184360 0.02995492372 + 4.48484265309 0.02968181805 + 4.49485346259 0.02941094587 + 4.50486427208 0.02914228701 + 4.51487508157 0.02887582149 + 4.52488589107 0.02861152953 + 4.53489670056 0.02834939150 + 4.54490751005 0.02808938796 + 4.55491831955 0.02783149965 + 4.56492912904 0.02757570749 + 4.57493993853 0.02732199256 + 4.58495074803 0.02707033611 + 4.59496155752 0.02682071958 + 4.60497236702 0.02657312456 + 4.61498317651 0.02632753280 + 4.62499398600 0.02608392623 + 4.63500479550 0.02584228694 + 4.64501560499 0.02560259717 + 4.65502641448 0.02536483933 + 4.66503722398 0.02512899599 + 4.67504803347 0.02489504985 + 4.68505884296 0.02466298380 + 4.69506965246 0.02443278086 + 4.70508046195 0.02420442421 + 4.71509127144 0.02397789718 + 4.72510208094 0.02375318324 + 4.73511289043 0.02353026601 + 4.74512369992 0.02330912926 + 4.75513450942 0.02308975691 + 4.76514531891 0.02287213299 + 4.77515612841 0.02265624171 + 4.78516693790 0.02244206741 + 4.79517774739 0.02222959454 + 4.80518855689 0.02201880772 + 4.81519936638 0.02180969169 + 4.82521017587 0.02160223133 + 4.83522098537 0.02139641164 + 4.84523179486 0.02119221776 + 4.85524260435 0.02098963497 + 4.86525341385 0.02078864867 + 4.87526422334 0.02058924437 + 4.88527503283 0.02039140772 + 4.89528584233 0.02019512452 + 4.90529665182 0.02000038065 + 4.91530746131 0.01980716213 + 4.92531827081 0.01961545512 + 4.93532908030 0.01942524586 + 4.94533988979 0.01923652075 + 4.95535069929 0.01904926628 + 4.96536150878 0.01886346906 + 4.97537231828 0.01867911584 + 4.98538312777 0.01849619344 + 4.99539393726 0.01831468883 + 5.00540474676 0.01813458908 + 5.01541555625 0.01795588137 + 5.02542636574 0.01777855298 + 5.03543717524 0.01760259131 + 5.04544798473 0.01742798387 + 5.05545879422 0.01725471828 + 5.06546960372 0.01708278224 + 5.07548041321 0.01691216357 + 5.08549122270 0.01674285021 + 5.09550203220 0.01657483018 + 5.10551284169 0.01640809160 + 5.11552365118 0.01624262271 + 5.12553446068 0.01607841184 + 5.13554527017 0.01591544740 + 5.14555607966 0.01575371793 + 5.15556688916 0.01559321204 + 5.16557769865 0.01543391844 + 5.17558850815 0.01527582596 + 5.18559931764 0.01511892349 + 5.19561012713 0.01496320002 + 5.20562093663 0.01480864466 + 5.21563174612 0.01465524657 + 5.22564255561 0.01450299502 + 5.23565336511 0.01435187938 + 5.24566417460 0.01420188910 + 5.25567498409 0.01405301370 + 5.26568579359 0.01390524280 + 5.27569660308 0.01375856613 + 5.28570741257 0.01361297346 + 5.29571822207 0.01346845467 + 5.30572903156 0.01332499972 + 5.31573984105 0.01318259867 + 5.32575065055 0.01304124162 + 5.33576146004 0.01290091878 + 5.34577226954 0.01276162045 + 5.35578307903 0.01262333698 + 5.36579388852 0.01248605882 + 5.37580469802 0.01234977649 + 5.38581550751 0.01221448059 + 5.39582631700 0.01208016179 + 5.40583712650 0.01194681084 + 5.41584793599 0.01181441857 + 5.42585874548 0.01168297589 + 5.43586955498 0.01155247375 + 5.44588036447 0.01142290322 + 5.45589117396 0.01129425540 + 5.46590198346 0.01116652149 + 5.47591279295 0.01103969276 + 5.48592360244 0.01091376052 + 5.49593441194 0.01078871617 + 5.50594522143 0.01066455120 + 5.51595603092 0.01054125714 + 5.52596684042 0.01041882558 + 5.53597764991 0.01029724821 + 5.54598845941 0.01017651676 + 5.55599926890 0.01005662302 + 5.56601007839 0.00993755888 + 5.57602088789 0.00981931627 + 5.58603169738 0.00970188717 + 5.59604250687 0.00958526364 + 5.60605331637 0.00946943782 + 5.61606412586 0.00935440188 + 5.62607493535 0.00924014807 + 5.63608574485 0.00912666869 + 5.64609655434 0.00901395610 + 5.65610736383 0.00890200274 + 5.66611817333 0.00879080108 + 5.67612898282 0.00868034368 + 5.68613979231 0.00857062312 + 5.69615060181 0.00846163206 + 5.70616141130 0.00835336322 + 5.71617222080 0.00824580938 + 5.72618303029 0.00813896335 + 5.73619383978 0.00803281801 + 5.74620464928 0.00792736630 + 5.75621545877 0.00782260122 + 5.76622626826 0.00771851580 + 5.77623707776 0.00761510313 + 5.78624788725 0.00751235638 + 5.79625869674 0.00741026873 + 5.80626950624 0.00730883344 + 5.81628031573 0.00720804381 + 5.82629112522 0.00710789320 + 5.83630193472 0.00700837501 + 5.84631274421 0.00690948269 + 5.85632355370 0.00681120974 + 5.86633436320 0.00671354971 + 5.87634517269 0.00661649621 + 5.88635598218 0.00652004287 + 5.89636679168 0.00642418340 + 5.90637760117 0.00632891152 + 5.91638841067 0.00623422104 + 5.92639922016 0.00614010577 + 5.93641002965 0.00604655959 + 5.94642083915 0.00595357643 + 5.95643164864 0.00586115026 + 5.96644245813 0.00576927508 + 5.97645326763 0.00567794495 + 5.98646407712 0.00558715397 + 5.99647488661 0.00549689627 + 6.00648569611 0.00540716603 + 6.01649650560 0.00531795749 + 6.02650731509 0.00522926490 + 6.03651812459 0.00514108258 + 6.04652893408 0.00505340487 + 6.05653974357 0.00496622616 + 6.06655055307 0.00487954087 + 6.07656136256 0.00479334347 + 6.08657217206 0.00470762847 + 6.09658298155 0.00462239041 + 6.10659379104 0.00453762387 + 6.11660460054 0.00445332348 + 6.12661541003 0.00436948389 + 6.13662621952 0.00428609980 + 6.14663702902 0.00420316594 + 6.15664783851 0.00412067708 + 6.16665864800 0.00403862801 + 6.17666945750 0.00395701359 + 6.18668026699 0.00387582869 + 6.19669107648 0.00379506821 + 6.20670188598 0.00371472710 + 6.21671269547 0.00363480034 + 6.22672350496 0.00355528295 + 6.23673431446 0.00347616996 + 6.24674512395 0.00339745646 + 6.25675593344 0.00331913755 + 6.26676674294 0.00324120840 + 6.27677755243 0.00316366416 + 6.28678836193 0.00308650005 + 6.29679917142 0.00300971131 + 6.30680998091 0.00293329321 + 6.31682079041 0.00285724105 + 6.32683159990 0.00278155016 + 6.33684240939 0.00270621591 + 6.34685321889 0.00263123369 + 6.35686402838 0.00255659891 + 6.36687483787 0.00248230704 + 6.37688564737 0.00240835355 + 6.38689645686 0.00233473395 + 6.39690726635 0.00226144377 + 6.40691807585 0.00218847858 + 6.41692888534 0.00211583398 + 6.42693969483 0.00204350557 + 6.43695050433 0.00197148902 + 6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 0.30183182186 -17.64831760123 + 0.31189288259 -17.46790310391 + 0.32195394332 -17.30424937442 + 0.33201500405 -17.12303793360 + 0.34207606478 -16.89447260283 + 0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 -1.83444982991 + 0.25027023734 -1.80771777436 + 0.26028104683 -1.78048510710 + 0.27029185632 -1.75278633999 + 0.28030266582 -1.72465609595 + 0.29031347531 -1.69612934667 + 0.30032428481 -1.66724160174 + 0.31033509430 -1.63802904951 + 0.32034590379 -1.60852864904 + 0.33035671329 -1.57877817668 + 0.34036752278 -1.54881622899 + 0.35037833227 -1.51868218548 + 0.36038914177 -1.48841613518 + 0.37039995126 -1.45805877111 + 0.38041076075 -1.42765125703 + 0.39042157025 -1.39723507034 + 0.40043237974 -1.36685182725 + 0.41044318923 -1.33654309252 + 0.42045399873 -1.30635017992 + 0.43046480822 -1.27631394732 + 0.44047561771 -1.24647458953 + 0.45048642721 -1.21687143438 + 0.46049723670 -1.18754274301 + 0.47050804620 -1.15852551988 + 0.48051885569 -1.12985533232 + 0.49052966518 -1.10156614363 + 0.50054047468 -1.07369015874 + 0.51055128417 -1.04625768446 + 0.52056209366 -1.01929700341 + 0.53057290316 -0.99283426078 + 0.54058371265 -0.96689336359 + 0.55059452214 -0.94149588864 + 0.56060533164 -0.91666099967 + 0.57061614113 -0.89240536932 + 0.58062695062 -0.86874310470 + 0.59063776012 -0.84568567394 + 0.60064856961 -0.82324183179 + 0.61065937910 -0.80141754200 + 0.62067018860 -0.78021589618 + 0.63068099809 -0.75963702760 + 0.64069180758 -0.73967801881 + 0.65070261708 -0.72033280491 + 0.66071342657 -0.70159207081 + 0.67072423607 -0.68344314520 + 0.68073504556 -0.66586988986 + 0.69074585505 -0.64885258765 + 0.70075666455 -0.63236783009 + 0.71076747404 -0.61638838544 + 0.72077828353 -0.60088440079 + 0.73078909303 -0.58582690411 + 0.74079990252 -0.57118922166 + 0.75081071201 -0.55694687957 + 0.76082152151 -0.54307761751 + 0.77083233100 -0.52956136941 + 0.78084314049 -0.51638024177 + 0.79085394999 -0.50351848408 + 0.80086475948 -0.49096244672 + 0.81087556897 -0.47870052401 + 0.82088637847 -0.46672307892 + 0.83089718796 -0.45502234779 + 0.84090799745 -0.44359232336 + 0.85091880695 -0.43242861581 + 0.86092961644 -0.42152829231 + 0.87094042594 -0.41088969592 + 0.88095123543 -0.40051224698 + 0.89096204492 -0.39039622919 + 0.90097285442 -0.38054256430 + 0.91098366391 -0.37095258054 + 0.92099447340 -0.36162777852 + 0.93100528290 -0.35256960058 + 0.94101609239 -0.34377920866 + 0.95102690188 -0.33525727554 + 0.96103771138 -0.32700379495 + 0.97104852087 -0.31901791841 + 0.98105933036 -0.31129774067 + 0.99107013986 -0.30384068408 + 1.00108094935 -0.29664279388 + 1.01109175884 -0.28969144097 + 1.02110256834 -0.28295633534 + 1.03111337783 -0.27639976223 + 1.04112418733 -0.27000982492 + 1.05113499682 -0.26378787702 + 1.06114580631 -0.25773127711 + 1.07115661581 -0.25183052251 + 1.08116742530 -0.24608238854 + 1.09117823479 -0.24048223806 + 1.10118904429 -0.23502541261 + 1.11119985378 -0.22970769081 + 1.12121066327 -0.22452491948 + 1.13122147277 -0.21947310480 + 1.14123228226 -0.21454839419 + 1.15124309175 -0.20974707080 + 1.16125390125 -0.20506554775 + 1.17126471074 -0.20050036256 + 1.18127552023 -0.19604817202 + 1.19128632973 -0.19170574732 + 1.20129713922 -0.18746996927 + 1.21130794871 -0.18333782386 + 1.22131875821 -0.17930639796 + 1.23132956770 -0.17537287519 + 1.24134037720 -0.17153453238 + 1.25135118669 -0.16778873568 + 1.26136199618 -0.16413293696 + 1.27137280568 -0.16056467058 + 1.28138361517 -0.15708155027 + 1.29139442466 -0.15368126607 + 1.30140523416 -0.15036158135 + 1.31141604365 -0.14712033009 + 1.32142685314 -0.14395541427 + 1.33143766264 -0.14086480124 + 1.34144847213 -0.13784652132 + 1.35145928162 -0.13489866565 + 1.36147009112 -0.13201938385 + 1.37148090061 -0.12920688186 + 1.38149171010 -0.12645941993 + 1.39150251960 -0.12377531075 + 1.40151332909 -0.12115291759 + 1.41152413859 -0.11859065252 + 1.42153494808 -0.11608697463 + 1.43154575757 -0.11364038837 + 1.44155656707 -0.11124944206 + 1.45156737656 -0.10891272647 + 1.46157818605 -0.10662887326 + 1.47158899555 -0.10439655355 + 1.48159980504 -0.10221447661 + 1.49161061453 -0.10008138863 + 1.50162142403 -0.09799607153 + 1.51163223352 -0.09595734175 + 1.52164304301 -0.09396404904 + 1.53165385251 -0.09201507542 + 1.54166466200 -0.09010933407 + 1.55167547149 -0.08824576845 + 1.56168628099 -0.08642335134 + 1.57169709048 -0.08464108367 + 1.58170789997 -0.08289799380 + 1.59171870947 -0.08119313666 + 1.60172951896 -0.07952559289 + 1.61174032846 -0.07789446804 + 1.62175113795 -0.07629889174 + 1.63176194744 -0.07473801696 + 1.64177275694 -0.07321101933 + 1.65178356643 -0.07171709649 + 1.66179437592 -0.07025546737 + 1.67180518542 -0.06882537152 + 1.68181599491 -0.06742606850 + 1.69182680440 -0.06605683727 + 1.70183761390 -0.06471697563 + 1.71184842339 -0.06340579968 + 1.72185923288 -0.06212264325 + 1.73187004238 -0.06086685734 + 1.74188085187 -0.05963780970 + 1.75189166136 -0.05843488429 + 1.76190247086 -0.05725748083 + 1.77191328035 -0.05610501428 + 1.78192408985 -0.05497691443 + 1.79193489934 -0.05387262556 + 1.80194570883 -0.05279160596 + 1.81195651833 -0.05173332751 + 1.82196732782 -0.05069727528 + 1.83197813731 -0.04968294724 + 1.84198894681 -0.04868985382 + 1.85199975630 -0.04771751763 + 1.86201056579 -0.04676547307 + 1.87202137529 -0.04583326599 + 1.88203218478 -0.04492045339 + 1.89204299427 -0.04402660313 + 1.90205380377 -0.04315129367 + 1.91206461326 -0.04229411374 + 1.92207542275 -0.04145466198 + 1.93208623225 -0.04063254674 + 1.94209704174 -0.03982738590 + 1.95210785123 -0.03903880655 + 1.96211866073 -0.03826644470 + 1.97212947022 -0.03750994501 + 1.98214027972 -0.03676896065 + 1.99215108921 -0.03604315308 + 2.00216189870 -0.03533219183 + 2.01217270820 -0.03463575419 + 2.02218351769 -0.03395352507 + 2.03219432718 -0.03328519679 + 2.04220513668 -0.03263046896 + 2.05221594617 -0.03198904824 + 2.06222675566 -0.03136064809 + 2.07223756516 -0.03074498864 + 2.08224837465 -0.03014179656 + 2.09225918414 -0.02955080486 + 2.10226999364 -0.02897175270 + 2.11228080313 -0.02840438531 + 2.12229161262 -0.02784845380 + 2.13230242212 -0.02730371495 + 2.14231323161 -0.02676993110 + 2.15232404111 -0.02624687005 + 2.16233485060 -0.02573430490 + 2.17234566009 -0.02523201397 + 2.18235646959 -0.02473978058 + 2.19236727908 -0.02425739294 + 2.20237808857 -0.02378464406 + 2.21238889807 -0.02332133161 + 2.22239970756 -0.02286725783 + 2.23241051705 -0.02242222940 + 2.24242132655 -0.02198605736 + 2.25243213604 -0.02155855696 + 2.26244294553 -0.02113954757 + 2.27245375503 -0.02072885261 + 2.28246456452 -0.02032629939 + 2.29247537401 -0.01993171908 + 2.30248618351 -0.01954494659 + 2.31249699300 -0.01916582047 + 2.32250780249 -0.01879418284 + 2.33251861199 -0.01842987931 + 2.34252942148 -0.01807275885 + 2.35254023098 -0.01772267377 + 2.36255104047 -0.01737947959 + 2.37256184996 -0.01704303501 + 2.38257265946 -0.01671320181 + 2.39258346895 -0.01638984480 + 2.40259427844 -0.01607283170 + 2.41260508794 -0.01576203310 + 2.42261589743 -0.01545732239 + 2.43262670692 -0.01515857570 + 2.44263751642 -0.01486567184 + 2.45264832591 -0.01457849223 + 2.46265913540 -0.01429692084 + 2.47266994490 -0.01402084417 + 2.48268075439 -0.01375015111 + 2.49269156388 -0.01348473295 + 2.50270237338 -0.01322448329 + 2.51271318287 -0.01296929798 + 2.52272399236 -0.01271907510 + 2.53273480186 -0.01247371489 + 2.54274561135 -0.01223311971 + 2.55275642085 -0.01199719401 + 2.56276723034 -0.01176584426 + 2.57277803983 -0.01153897892 + 2.58278884933 -0.01131650836 + 2.59279965882 -0.01109834481 + 2.60281046831 -0.01088440237 + 2.61282127781 -0.01067459696 + 2.62283208730 -0.01046884623 + 2.63284289679 -0.01026706957 + 2.64285370629 -0.01006918806 + 2.65286451578 -0.00987512443 + 2.66287532527 -0.00968480303 + 2.67288613477 -0.00949814976 + 2.68289694426 -0.00931509206 + 2.69290775375 -0.00913555884 + 2.70291856325 -0.00895948056 + 2.71292937274 -0.00878678908 + 2.72294018224 -0.00861741769 + 2.73295099173 -0.00845130106 + 2.74296180122 -0.00828837518 + 2.75297261072 -0.00812857734 + 2.76298342021 -0.00797184614 + 2.77299422970 -0.00781812144 + 2.78300503920 -0.00766734434 + 2.79301584869 -0.00751945715 + 2.80302665818 -0.00737440334 + 2.81303746768 -0.00723212756 + 2.82304827717 -0.00709257557 + 2.83305908666 -0.00695569422 + 2.84306989616 -0.00682143148 + 2.85308070565 -0.00668973634 + 2.86309151514 -0.00656055885 + 2.87310232464 -0.00643385004 + 2.88311313413 -0.00630956197 + 2.89312394362 -0.00618764764 + 2.90313475312 -0.00606806101 + 2.91314556261 -0.00595075698 + 2.92315637211 -0.00583569136 + 2.93316718160 -0.00572282083 + 2.94317799109 -0.00561210295 + 2.95318880059 -0.00550349612 + 2.96319961008 -0.00539695957 + 2.97321041957 -0.00529245337 + 2.98322122907 -0.00518993837 + 2.99323203856 -0.00508937623 + 3.00324284805 -0.00499072937 + 3.01325365755 -0.00489396091 + 3.02326446704 -0.00479903475 + 3.03327527653 -0.00470591547 + 3.04328608603 -0.00461456839 + 3.05329689552 -0.00452495951 + 3.06330770501 -0.00443705550 + 3.07331851451 -0.00435082373 + 3.08332932400 -0.00426623215 + 3.09334013350 -0.00418324938 + 3.10335094299 -0.00410184463 + 3.11336175248 -0.00402198775 + 3.12337256198 -0.00394364915 + 3.13338337147 -0.00386679987 + 3.14339418096 -0.00379141150 + 3.15340499046 -0.00371745616 + 3.16341579995 -0.00364490655 + 3.17342660944 -0.00357373590 + 3.18343741894 -0.00350391795 + 3.19344822843 -0.00343542696 + 3.20345903792 -0.00336823770 + 3.21346984742 -0.00330232543 + 3.22348065691 -0.00323766589 + 3.23349146640 -0.00317423529 + 3.24350227590 -0.00311201031 + 3.25351308539 -0.00305096808 + 3.26352389488 -0.00299108617 + 3.27353470438 -0.00293234259 + 3.28354551387 -0.00287471577 + 3.29355632337 -0.00281818458 + 3.30356713286 -0.00276272828 + 3.31357794235 -0.00270832654 + 3.32358875185 -0.00265495942 + 3.33359956134 -0.00260260737 + 3.34361037083 -0.00255125120 + 3.35362118033 -0.00250087212 + 3.36363198982 -0.00245145167 + 3.37364279931 -0.00240297176 + 3.38365360881 -0.00235541465 + 3.39366441830 -0.00230876295 + 3.40367522779 -0.00226299958 + 3.41368603729 -0.00221810780 + 3.42369684678 -0.00217407120 + 3.43370765627 -0.00213087368 + 3.44371846577 -0.00208849942 + 3.45372927526 -0.00204693294 + 3.46374008476 -0.00200615904 + 3.47375089425 -0.00196616281 + 3.48376170374 -0.00192692963 + 3.49377251324 -0.00188844518 + 3.50378332273 -0.00185069538 + 3.51379413222 -0.00181366644 + 3.52380494172 -0.00177734481 + 3.53381575121 -0.00174171721 + 3.54382656070 -0.00170677060 + 3.55383737020 -0.00167249221 + 3.56384817969 -0.00163886949 + 3.57385898918 -0.00160589016 + 3.58386979868 -0.00157354214 + 3.59388060817 -0.00154181360 + 3.60389141766 -0.00151069293 + 3.61390222716 -0.00148016872 + 3.62391303665 -0.00145022980 + 3.63392384614 -0.00142086520 + 3.64393465564 -0.00139206415 + 3.65394546513 -0.00136381609 + 3.66395627463 -0.00133611067 + 3.67396708412 -0.00130893772 + 3.68397789361 -0.00128228728 + 3.69398870311 -0.00125614955 + 3.70399951260 -0.00123051495 + 3.71401032209 -0.00120537406 + 3.72402113159 -0.00118071764 + 3.73403194108 -0.00115653661 + 3.74404275057 -0.00113282207 + 3.75405356007 -0.00110956529 + 3.76406436956 -0.00108675769 + 3.77407517905 -0.00106439088 + 3.78408598855 -0.00104245660 + 3.79409679804 -0.00102094677 + 3.80410760753 -0.00099985345 + 3.81411841703 -0.00097916884 + 3.82412922652 -0.00095888529 + 3.83414003601 -0.00093899529 + 3.84415084551 -0.00091949148 + 3.85416165500 -0.00090036660 + 3.86417246450 -0.00088161358 + 3.87418327399 -0.00086322547 + 3.88419408348 -0.00084519542 + 3.89420489298 -0.00082751674 + 3.90421570247 -0.00081018287 + 3.91422651196 -0.00079318732 + 3.92423732146 -0.00077652378 + 3.93424813095 -0.00076018601 + 3.94425894044 -0.00074416792 + 3.95426974994 -0.00072846351 + 3.96428055943 -0.00071306691 + 3.97429136892 -0.00069797234 + 3.98430217842 -0.00068317414 + 3.99431298791 -0.00066866676 + 4.00432379740 -0.00065444474 + 4.01433460690 -0.00064050273 + 4.02434541639 -0.00062683547 + 4.03435622589 -0.00061343782 + 4.04436703538 -0.00060030471 + 4.05437784487 -0.00058743118 + 4.06438865437 -0.00057481234 + 4.07439946386 -0.00056244343 + 4.08441027335 -0.00055031973 + 4.09442108285 -0.00053843664 + 4.10443189234 -0.00052678964 + 4.11444270183 -0.00051537429 + 4.12445351133 -0.00050418624 + 4.13446432082 -0.00049322119 + 4.14447513031 -0.00048247496 + 4.15448593981 -0.00047194343 + 4.16449674930 -0.00046162254 + 4.17450755879 -0.00045150833 + 4.18451836829 -0.00044159690 + 4.19452917778 -0.00043188441 + 4.20453998727 -0.00042236713 + 4.21455079677 -0.00041304137 + 4.22456160626 -0.00040390351 + 4.23457241576 -0.00039495001 + 4.24458322525 -0.00038617738 + 4.25459403474 -0.00037758220 + 4.26460484424 -0.00036916111 + 4.27461565373 -0.00036091080 + 4.28462646322 -0.00035282803 + 4.29463727272 -0.00034490964 + 4.30464808221 -0.00033715250 + 4.31465889170 -0.00032955356 + 4.32466970120 -0.00032210982 + 4.33468051069 -0.00031481834 + 4.34469132018 -0.00030767623 + 4.35470212968 -0.00030068064 + 4.36471293917 -0.00029382878 + 4.37472374866 -0.00028711791 + 4.38473455816 -0.00028054533 + 4.39474536765 -0.00027410840 + 4.40475617715 -0.00026780455 + 4.41476698664 -0.00026163122 + 4.42477779613 -0.00025558594 + 4.43478860563 -0.00024966625 + 4.44479941512 -0.00024386976 + 4.45481022461 -0.00023819410 + 4.46482103411 -0.00023263697 + 4.47483184360 -0.00022719607 + 4.48484265309 -0.00022186919 + 4.49485346259 -0.00021665413 + 4.50486427208 -0.00021154873 + 4.51487508157 -0.00020655089 + 4.52488589107 -0.00020165853 + 4.53489670056 -0.00019686963 + 4.54490751005 -0.00019218217 + 4.55491831955 -0.00018759421 + 4.56492912904 -0.00018310381 + 4.57493993853 -0.00017870910 + 4.58495074803 -0.00017440822 + 4.59496155752 -0.00017019935 + 4.60497236702 -0.00016608070 + 4.61498317651 -0.00016205053 + 4.62499398600 -0.00015810710 + 4.63500479550 -0.00015424874 + 4.64501560499 -0.00015047378 + 4.65502641448 -0.00014678059 + 4.66503722398 -0.00014316757 + 4.67504803347 -0.00013963316 + 4.68505884296 -0.00013617582 + 4.69506965246 -0.00013279404 + 4.70508046195 -0.00012948633 + 4.71509127144 -0.00012625125 + 4.72510208094 -0.00012308736 + 4.73511289043 -0.00011999326 + 4.74512369992 -0.00011696757 + 4.75513450942 -0.00011400895 + 4.76514531891 -0.00011111606 + 4.77515612841 -0.00010828762 + 4.78516693790 -0.00010552232 + 4.79517774739 -0.00010281894 + 4.80518855689 -0.00010017621 + 4.81519936638 -0.00009759295 + 4.82521017587 -0.00009506796 + 4.83522098537 -0.00009260007 + 4.84523179486 -0.00009018814 + 4.85524260435 -0.00008783105 + 4.86525341385 -0.00008552771 + 4.87526422334 -0.00008327703 + 4.88527503283 -0.00008107796 + 4.89528584233 -0.00007892945 + 4.90529665182 -0.00007683049 + 4.91530746131 -0.00007478007 + 4.92531827081 -0.00007277720 + 4.93532908030 -0.00007082093 + 4.94533988979 -0.00006891030 + 4.95535069929 -0.00006704438 + 4.96536150878 -0.00006522226 + 4.97537231828 -0.00006344305 + 4.98538312777 -0.00006170587 + 4.99539393726 -0.00006000985 + 5.00540474676 -0.00005835415 + 5.01541555625 -0.00005673793 + 5.02542636574 -0.00005516039 + 5.03543717524 -0.00005362071 + 5.04544798473 -0.00005211812 + 5.05545879422 -0.00005065183 + 5.06546960372 -0.00004922110 + 5.07548041321 -0.00004782518 + 5.08549122270 -0.00004646334 + 5.09550203220 -0.00004513487 + 5.10551284169 -0.00004383908 + 5.11552365118 -0.00004257526 + 5.12553446068 -0.00004134277 + 5.13554527017 -0.00004014092 + 5.14555607966 -0.00003896907 + 5.15556688916 -0.00003782657 + 5.16557769865 -0.00003671281 + 5.17558850815 -0.00003562717 + 5.18559931764 -0.00003456904 + 5.19561012713 -0.00003353783 + 5.20562093663 -0.00003253296 + 5.21563174612 -0.00003155387 + 5.22564255561 -0.00003059999 + 5.23565336511 -0.00002967078 + 5.24566417460 -0.00002876571 + 5.25567498409 -0.00002788425 + 5.26568579359 -0.00002702588 + 5.27569660308 -0.00002619009 + 5.28570741257 -0.00002537638 + 5.29571822207 -0.00002458428 + 5.30572903156 -0.00002381329 + 5.31573984105 -0.00002306295 + 5.32575065055 -0.00002233280 + 5.33576146004 -0.00002162238 + 5.34577226954 -0.00002093126 + 5.35578307903 -0.00002025900 + 5.36579388852 -0.00001960517 + 5.37580469802 -0.00001896935 + 5.38581550751 -0.00001835114 + 5.39582631700 -0.00001775013 + 5.40583712650 -0.00001716593 + 5.41584793599 -0.00001659814 + 5.42585874548 -0.00001604641 + 5.43586955498 -0.00001551034 + 5.44588036447 -0.00001498957 + 5.45589117396 -0.00001448376 + 5.46590198346 -0.00001399254 + 5.47591279295 -0.00001351558 + 5.48592360244 -0.00001305254 + 5.49593441194 -0.00001260309 + 5.50594522143 -0.00001216690 + 5.51595603092 -0.00001174366 + 5.52596684042 -0.00001133306 + 5.53597764991 -0.00001093479 + 5.54598845941 -0.00001054855 + 5.55599926890 -0.00001017405 + 5.56601007839 -0.00000981100 + 5.57602088789 -0.00000945912 + 5.58603169738 -0.00000911814 + 5.59604250687 -0.00000878777 + 5.60605331637 -0.00000846777 + 5.61606412586 -0.00000815786 + 5.62607493535 -0.00000785779 + 5.63608574485 -0.00000756731 + 5.64609655434 -0.00000728619 + 5.65610736383 -0.00000701417 + 5.66611817333 -0.00000675103 + 5.67612898282 -0.00000649653 + 5.68613979231 -0.00000625046 + 5.69615060181 -0.00000601259 + 5.70616141130 -0.00000578271 + 5.71617222080 -0.00000556061 + 5.72618303029 -0.00000534608 + 5.73619383978 -0.00000513891 + 5.74620464928 -0.00000493891 + 5.75621545877 -0.00000474588 + 5.76622626826 -0.00000455962 + 5.77623707776 -0.00000437996 + 5.78624788725 -0.00000420670 + 5.79625869674 -0.00000403968 + 5.80626950624 -0.00000387871 + 5.81628031573 -0.00000372363 + 5.82629112522 -0.00000357428 + 5.83630193472 -0.00000343048 + 5.84631274421 -0.00000329209 + 5.85632355370 -0.00000315893 + 5.86633436320 -0.00000303087 + 5.87634517269 -0.00000290774 + 5.88635598218 -0.00000278940 + 5.89636679168 -0.00000267570 + 5.90637760117 -0.00000256651 + 5.91638841067 -0.00000246169 + 5.92639922016 -0.00000236109 + 5.93641002965 -0.00000226460 + 5.94642083915 -0.00000217207 + 5.95643164864 -0.00000208339 + 5.96644245813 -0.00000199844 + 5.97645326763 -0.00000191709 + 5.98646407712 -0.00000183922 + 5.99647488661 -0.00000176472 + 6.00648569611 -0.00000169349 + 6.01649650560 -0.00000162541 + 6.02650731509 -0.00000156038 + 6.03651812459 -0.00000149829 + 6.04652893408 -0.00000143905 + 6.05653974357 -0.00000138256 + 6.06655055307 -0.00000132873 + 6.07656136256 -0.00000127744 + 6.08657217206 -0.00000122862 + 6.09658298155 -0.00000118217 + 6.10659379104 -0.00000113800 + 6.11660460054 -0.00000109603 + 6.12661541003 -0.00000105616 + 6.13662621952 -0.00000101832 + 6.14663702902 -0.00000098243 + 6.15664783851 -0.00000094841 + 6.16665864800 -0.00000091619 + 6.17666945750 -0.00000088570 + 6.18668026699 -0.00000085687 + 6.19669107648 -0.00000082963 + 6.20670188598 -0.00000080392 + 6.21671269547 -0.00000077966 + 6.22672350496 -0.00000075681 + 6.23673431446 -0.00000073528 + 6.24674512395 -0.00000071503 + 6.25675593344 -0.00000069600 + 6.26676674294 -0.00000067812 + 6.27677755243 -0.00000066135 + 6.28678836193 -0.00000064563 + 6.29679917142 -0.00000063090 + 6.30680998091 -0.00000061713 + 6.31682079041 -0.00000060425 + 6.32683159990 -0.00000059222 + 6.33684240939 -0.00000058099 + 6.34685321889 -0.00000057053 + 6.35686402838 -0.00000056077 + 6.36687483787 -0.00000055170 + 6.37688564737 -0.00000054326 + 6.38689645686 -0.00000053542 + 6.39690726635 -0.00000052815 + 6.40691807585 -0.00000052140 + 6.41692888534 -0.00000051515 + 6.42693969483 -0.00000050937 + 6.43695050433 -0.00000050402 + 6.44696131382 -0.00000049907 + 6.45697212332 -0.00000049450 + 6.46698293281 -0.00000049027 + 6.47699374230 -0.00000048636 + 6.48700455180 -0.00000048275 + 6.49701536129 -0.00000047940 + 6.50702617078 -0.00000047629 + 6.51703698028 -0.00000047341 + 6.52704778977 -0.00000047072 + 6.53705859926 -0.00000046822 + 6.54706940876 -0.00000046589 + 6.55708021825 -0.00000046370 + 6.56709102774 -0.00000046164 + 6.57710183724 -0.00000045970 + 6.58711264673 -0.00000045786 + 6.59712345622 -0.00000045611 + 6.60713426572 -0.00000045443 + 6.61714507521 -0.00000045282 + 6.62715588470 -0.00000045126 + 6.63716669420 -0.00000044975 + 6.64717750369 -0.00000044827 + 6.65718831319 -0.00000044681 + 6.66719912268 -0.00000044538 + 6.67720993217 -0.00000044396 + 6.68722074167 -0.00000044255 + 6.69723155116 -0.00000044115 + 6.70724236065 -0.00000043976 + 6.71725317015 -0.00000043837 + 6.72726397964 0.00000000000 +# Vlocal:_______________________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -3.15233440486 + 0.01001080949 -3.15147680421 + 0.02002161899 -3.14890960191 + 0.03003242848 -3.14464912433 + 0.04004323797 -3.13872198065 + 0.05005404747 -3.13116418792 + 0.06006485696 -3.12202002190 + 0.07007566645 -3.11134067305 + 0.08008647595 -3.09918278698 + 0.09009728544 -3.08560696793 + 0.10010809494 -3.07067632164 + 0.11011890443 -3.05445510224 + 0.12012971392 -3.03700751573 + 0.13014052342 -3.01839671365 + 0.14015133291 -2.99868399774 + 0.15016214240 -2.97792824024 + 0.16017295190 -2.95618551101 + 0.17018376139 -2.93350889573 + 0.18019457088 -2.90994847893 + 0.19020538038 -2.88555146548 + 0.20021618987 -2.86036240917 + 0.21022699936 -2.83442351991 + 0.22023780886 -2.80777502266 + 0.23024861835 -2.78045554251 + 0.24025942784 -2.75250249657 + 0.25027023734 -2.72395247491 + 0.26028104683 -2.69484159664 + 0.27029185632 -2.66520583236 + 0.28030266582 -2.63508128468 + 0.29031347531 -2.60450442309 + 0.30032428481 -2.57351227035 + 0.31033509430 -2.54214254064 + 0.32034590379 -2.51043372897 + 0.33035671329 -2.47842515517 + 0.34036752278 -2.44615696439 + 0.35037833227 -2.41367008754 + 0.36038914177 -2.38100616549 + 0.37039995126 -2.34820744140 + 0.38041076075 -2.31531662539 + 0.39042157025 -2.28237673535 + 0.40043237974 -2.24943092013 + 0.41044318923 -2.21652226752 + 0.42045399873 -2.18369360277 + 0.43046480822 -2.15098728206 + 0.44047561771 -2.11844498360 + 0.45048642721 -2.08610750219 + 0.46049723670 -2.05401454793 + 0.47050804620 -2.02220455484 + 0.48051885569 -1.99071449903 + 0.49052966518 -1.95957973045 + 0.50054047468 -1.92883381736 + 0.51055128417 -1.89850840543 + 0.52056209366 -1.86863309052 + 0.53057290316 -1.83923530454 + 0.54058371265 -1.81034021367 + 0.55059452214 -1.78197062550 + 0.56060533164 -1.75414690544 + 0.57061614113 -1.72688689797 + 0.58062695062 -1.70020585159 + 0.59063776012 -1.67411634489 + 0.60064856961 -1.64862821171 + 0.61065937910 -1.62374846316 + 0.62067018860 -1.59948120627 + 0.63068099809 -1.57582755761 + 0.64069180758 -1.55278555085 + 0.65070261708 -1.53035004003 + 0.66071342657 -1.50851259700 + 0.67072423607 -1.48726140549 + 0.68073504556 -1.46658115080 + 0.69074585505 -1.44645290811 + 0.70075666455 -1.42685403048 + 0.71076747404 -1.40775801751 + 0.72077828353 -1.38913571798 + 0.73078909303 -1.37095883255 + 0.74079990252 -1.35320133192 + 0.75081071201 -1.33583935911 + 0.76082152151 -1.31885124402 + 0.77083233100 -1.30221748496 + 0.78084314049 -1.28592072785 + 0.79085394999 -1.26994573755 + 0.80086475948 -1.25427935674 + 0.81087556897 -1.23891044988 + 0.82088637847 -1.22382982885 + 0.83089718796 -1.20903015873 + 0.84090799745 -1.19450584165 + 0.85091880695 -1.18025287887 + 0.86092961644 -1.16626871120 + 0.87094042594 -1.15255203883 + 0.88095123543 -1.13910262352 + 0.89096204492 -1.12592107559 + 0.90097285442 -1.11300862939 + 0.91098366391 -1.10036691247 + 0.92099447340 -1.08799771219 + 0.93100528290 -1.07590274574 + 0.94101609239 -1.06408343868 + 0.95102690188 -1.05254071666 + 0.96103771138 -1.04127481617 + 0.97104852087 -1.03028512176 + 0.98105933036 -1.01956995194 + 0.99107013986 -1.00912694398 + 1.00108094935 -0.99895234947 + 1.01109175884 -0.98903373745 + 1.02110256834 -0.97934100807 + 1.03111337783 -0.96983662899 + 1.04112418733 -0.96050887835 + 1.05113499682 -0.95135927733 + 1.06114580631 -0.94238534493 + 1.07115661581 -0.93357773195 + 1.08116742530 -0.92493336048 + 1.09117823479 -0.91644773356 + 1.10118904429 -0.90811632656 + 1.11119985378 -0.89993504569 + 1.12121066327 -0.89189985938 + 1.13122147277 -0.88400688953 + 1.14123228226 -0.87625239359 + 1.15124309175 -0.86863275919 + 1.16125390125 -0.86114449858 + 1.17126471074 -0.85378424313 + 1.18127552023 -0.84654873844 + 1.19128632973 -0.83943483956 + 1.20129713922 -0.83243950633 + 1.21130794871 -0.82555979913 + 1.22131875821 -0.81879287470 + 1.23132956770 -0.81213598212 + 1.24134037720 -0.80558645939 + 1.25135118669 -0.79914172972 + 1.26136199618 -0.79279929796 + 1.27137280568 -0.78655674758 + 1.28138361517 -0.78041173759 + 1.29139442466 -0.77436199964 + 1.30140523416 -0.76840533515 + 1.31141604365 -0.76253961263 + 1.32142685314 -0.75676276527 + 1.33143766264 -0.75107278831 + 1.34144847213 -0.74546773684 + 1.35145928162 -0.73994572368 + 1.36147009112 -0.73450491711 + 1.37148090061 -0.72914353888 + 1.38149171010 -0.72385986224 + 1.39150251960 -0.71865221015 + 1.40151332909 -0.71351895353 + 1.41152413859 -0.70845850952 + 1.42153494808 -0.70346933984 + 1.43154575757 -0.69854994917 + 1.44155656707 -0.69369888371 + 1.45156737656 -0.68891472991 + 1.46157818605 -0.68419611289 + 1.47158899555 -0.67954169517 + 1.48159980504 -0.67495017535 + 1.49161061453 -0.67042028698 + 1.50162142403 -0.66595079745 + 1.51163223352 -0.66154050683 + 1.52164304301 -0.65718824672 + 1.53165385251 -0.65289287924 + 1.54166466200 -0.64865329602 + 1.55167547149 -0.64446841739 + 1.56168628099 -0.64033719139 + 1.57169709048 -0.63625859280 + 1.58170789997 -0.63223162228 + 1.59171870947 -0.62825530574 + 1.60172951896 -0.62432869343 + 1.61174032846 -0.62045085920 + 1.62175113795 -0.61662089975 + 1.63176194744 -0.61283793390 + 1.64177275694 -0.60910110197 + 1.65178356643 -0.60540956520 + 1.66179437592 -0.60176250500 + 1.67180518542 -0.59815912239 + 1.68181599491 -0.59459863742 + 1.69182680440 -0.59108028855 + 1.70183761390 -0.58760333221 + 1.71184842339 -0.58416704220 + 1.72185923288 -0.58077070923 + 1.73187004238 -0.57741364037 + 1.74188085187 -0.57409515866 + 1.75189166136 -0.57081460262 + 1.76190247086 -0.56757132580 + 1.77191328035 -0.56436469631 + 1.78192408985 -0.56119409646 + 1.79193489934 -0.55805892243 + 1.80194570883 -0.55495858379 + 1.81195651833 -0.55189250315 + 1.82196732782 -0.54886011581 + 1.83197813731 -0.54586086941 + 1.84198894681 -0.54289422361 + 1.85199975630 -0.53995964974 + 1.86201056579 -0.53705663053 + 1.87202137529 -0.53418465975 + 1.88203218478 -0.53134324189 + 1.89204299427 -0.52853189198 + 1.90205380377 -0.52575013529 + 1.91206461326 -0.52299750702 + 1.92207542275 -0.52027355202 + 1.93208623225 -0.51757782452 + 1.94209704174 -0.51490988804 + 1.95210785123 -0.51226931507 + 1.96211866073 -0.50965568680 + 1.97212947022 -0.50706859284 + 1.98214027972 -0.50450763112 + 1.99215108921 -0.50197240771 + 2.00216189870 -0.49946253657 + 2.01217270820 -0.49697763930 + 2.02218351769 -0.49451734495 + 2.03219432718 -0.49208128992 + 2.04220513668 -0.48966911777 + 2.05221594617 -0.48728047902 + 2.06222675566 -0.48491503094 + 2.07223756516 -0.48257243742 + 2.08224837465 -0.48025236880 + 2.09225918414 -0.47795450178 + 2.10226999364 -0.47567851915 + 2.11228080313 -0.47342410980 + 2.12229161262 -0.47119096845 + 2.13230242212 -0.46897879556 + 2.14231323161 -0.46678729713 + 2.15232404111 -0.46461618466 + 2.16233485060 -0.46246517502 + 2.17234566009 -0.46033399033 + 2.18235646959 -0.45822235778 + 2.19236727908 -0.45613000951 + 2.20237808857 -0.45405668254 + 2.21238889807 -0.45200211867 + 2.22239970756 -0.44996606433 + 2.23241051705 -0.44794827050 + 2.24242132655 -0.44594849264 + 2.25243213604 -0.44396649053 + 2.26244294553 -0.44200202823 + 2.27245375503 -0.44005487391 + 2.28246456452 -0.43812479984 + 2.29247537401 -0.43621158226 + 2.30248618351 -0.43431500130 + 2.31249699300 -0.43243484091 + 2.32250780249 -0.43057088875 + 2.33251861199 -0.42872293614 + 2.34252942148 -0.42689077796 + 2.35254023098 -0.42507421256 + 2.36255104047 -0.42327304173 + 2.37256184996 -0.42148707060 + 2.38257265946 -0.41971610758 + 2.39258346895 -0.41795996431 + 2.40259427844 -0.41621845554 + 2.41260508794 -0.41449139908 + 2.42261589743 -0.41277861577 + 2.43262670692 -0.41107992939 + 2.44263751642 -0.40939516662 + 2.45264832591 -0.40772415696 + 2.46265913540 -0.40606673269 + 2.47266994490 -0.40442272884 + 2.48268075439 -0.40279198307 + 2.49269156388 -0.40117433564 + 2.50270237338 -0.39956962939 + 2.51271318287 -0.39797770962 + 2.52272399236 -0.39639842411 + 2.53273480186 -0.39483162303 + 2.54274561135 -0.39327715893 + 2.55275642085 -0.39173488667 + 2.56276723034 -0.39020466340 + 2.57277803983 -0.38868634848 + 2.58278884933 -0.38717980345 + 2.59279965882 -0.38568489196 + 2.60281046831 -0.38420147979 + 2.61282127781 -0.38272943475 + 2.62283208730 -0.38126862669 + 2.63284289679 -0.37981892743 + 2.64285370629 -0.37838021074 + 2.65286451578 -0.37695235230 + 2.66287532527 -0.37553522966 + 2.67288613477 -0.37412872219 + 2.68289694426 -0.37273271105 + 2.69290775375 -0.37134707917 + 2.70291856325 -0.36997171122 + 2.71292937274 -0.36860649360 + 2.72294018224 -0.36725131438 + 2.73295099173 -0.36590606325 + 2.74296180122 -0.36457063152 + 2.75297261072 -0.36324491204 + 2.76298342021 -0.36192879925 + 2.77299422970 -0.36062218910 + 2.78300503920 -0.35932497906 + 2.79301584869 -0.35803706806 + 2.80302665818 -0.35675835645 + 2.81303746768 -0.35548874605 + 2.82304827717 -0.35422814001 + 2.83305908666 -0.35297644291 + 2.84306989616 -0.35173356062 + 2.85308070565 -0.35049940037 + 2.86309151514 -0.34927387065 + 2.87310232464 -0.34805688127 + 2.88311313413 -0.34684834324 + 2.89312394362 -0.34564816885 + 2.90313475312 -0.34445627158 + 2.91314556261 -0.34327256611 + 2.92315637211 -0.34209696827 + 2.93316718160 -0.34092939507 + 2.94317799109 -0.33976976461 + 2.95318880059 -0.33861799613 + 2.96319961008 -0.33747400992 + 2.97321041957 -0.33633772739 + 2.98322122907 -0.33520907098 + 2.99323203856 -0.33408796421 + 3.00324284805 -0.33297433157 + 3.01325365755 -0.33186809856 + 3.02326446704 -0.33076919168 + 3.03327527653 -0.32967753837 + 3.04328608603 -0.32859306706 + 3.05329689552 -0.32751570710 + 3.06330770501 -0.32644538880 + 3.07331851451 -0.32538204335 + 3.08332932400 -0.32432560284 + 3.09334013350 -0.32327600022 + 3.10335094299 -0.32223316931 + 3.11336175248 -0.32119704479 + 3.12337256198 -0.32016756217 + 3.13338337147 -0.31914465779 + 3.14339418096 -0.31812826883 + 3.15340499046 -0.31711833322 + 3.16341579995 -0.31611478970 + 3.17342660944 -0.31511757777 + 3.18343741894 -0.31412663771 + 3.19344822843 -0.31314191053 + 3.20345903792 -0.31216333799 + 3.21346984742 -0.31119086257 + 3.22348065691 -0.31022442746 + 3.23349146640 -0.30926397657 + 3.24350227590 -0.30830945448 + 3.25351308539 -0.30736080646 + 3.26352389488 -0.30641797846 + 3.27353470438 -0.30548091708 + 3.28354551387 -0.30454956958 + 3.29355632337 -0.30362388386 + 3.30356713286 -0.30270380845 + 3.31357794235 -0.30178929249 + 3.32358875185 -0.30088028576 + 3.33359956134 -0.29997673863 + 3.34361037083 -0.29907860206 + 3.35362118033 -0.29818582759 + 3.36363198982 -0.29729836735 + 3.37364279931 -0.29641617403 + 3.38365360881 -0.29553920087 + 3.39366441830 -0.29466740170 + 3.40367522779 -0.29380073085 + 3.41368603729 -0.29293914320 + 3.42369684678 -0.29208259417 + 3.43370765627 -0.29123103968 + 3.44371846577 -0.29038443617 + 3.45372927526 -0.28954274059 + 3.46374008476 -0.28870591037 + 3.47375089425 -0.28787390346 + 3.48376170374 -0.28704667828 + 3.49377251324 -0.28622419374 + 3.50378332273 -0.28540640920 + 3.51379413222 -0.28459328449 + 3.52380494172 -0.28378477990 + 3.53381575121 -0.28298085615 + 3.54382656070 -0.28218147442 + 3.55383737020 -0.28138659632 + 3.56384817969 -0.28059618390 + 3.57385898918 -0.27981019965 + 3.58386979868 -0.27902860645 + 3.59388060817 -0.27825136762 + 3.60389141766 -0.27747844686 + 3.61390222716 -0.27670980828 + 3.62391303665 -0.27594541640 + 3.63392384614 -0.27518523611 + 3.64393465564 -0.27442923270 + 3.65394546513 -0.27367737185 + 3.66395627463 -0.27292961959 + 3.67396708412 -0.27218594234 + 3.68397789361 -0.27144630687 + 3.69398870311 -0.27071068033 + 3.70399951260 -0.26997903022 + 3.71401032209 -0.26925132439 + 3.72402113159 -0.26852753101 + 3.73403194108 -0.26780761863 + 3.74404275057 -0.26709155611 + 3.75405356007 -0.26637931264 + 3.76406436956 -0.26567085775 + 3.77407517905 -0.26496616129 + 3.78408598855 -0.26426519344 + 3.79409679804 -0.26356792468 + 3.80410760753 -0.26287432582 + 3.81411841703 -0.26218436796 + 3.82412922652 -0.26149802249 + 3.83414003601 -0.26081526113 + 3.84415084551 -0.26013605586 + 3.85416165500 -0.25946037897 + 3.86417246450 -0.25878820303 + 3.87418327399 -0.25811950091 + 3.88419408348 -0.25745424575 + 3.89420489298 -0.25679241098 + 3.90421570247 -0.25613397029 + 3.91422651196 -0.25547889762 + 3.92423732146 -0.25482716720 + 3.93424813095 -0.25417875352 + 3.94425894044 -0.25353363132 + 3.95426974994 -0.25289177560 + 3.96428055943 -0.25225316161 + 3.97429136892 -0.25161776485 + 3.98430217842 -0.25098556107 + 3.99431298791 -0.25035652626 + 4.00432379740 -0.24973063665 + 4.01433460690 -0.24910786871 + 4.02434541639 -0.24848819915 + 4.03435622589 -0.24787160490 + 4.04436703538 -0.24725806312 + 4.05437784487 -0.24664755121 + 4.06438865437 -0.24604004676 + 4.07439946386 -0.24543552762 + 4.08441027335 -0.24483397183 + 4.09442108285 -0.24423535766 + 4.10443189234 -0.24363966357 + 4.11444270183 -0.24304686826 + 4.12445351133 -0.24245695061 + 4.13446432082 -0.24186988973 + 4.14447513031 -0.24128566492 + 4.15448593981 -0.24070425566 + 4.16449674930 -0.24012564165 + 4.17450755879 -0.23954980278 + 4.18451836829 -0.23897671912 + 4.19452917778 -0.23840637096 + 4.20453998727 -0.23783873875 + 4.21455079677 -0.23727380315 + 4.22456160626 -0.23671154498 + 4.23457241576 -0.23615194526 + 4.24458322525 -0.23559498518 + 4.25459403474 -0.23504064609 + 4.26460484424 -0.23448890955 + 4.27461565373 -0.23393975726 + 4.28462646322 -0.23339317109 + 4.29463727272 -0.23284913311 + 4.30464808221 -0.23230762553 + 4.31465889170 -0.23176863076 + 4.32466970120 -0.23123213133 + 4.33468051069 -0.23069810998 + 4.34469132018 -0.23016654956 + 4.35470212968 -0.22963743311 + 4.36471293917 -0.22911074380 + 4.37472374866 -0.22858646497 + 4.38473455816 -0.22806458009 + 4.39474536765 -0.22754507280 + 4.40475617715 -0.22702792691 + 4.41476698664 -0.22651312634 + 4.42477779613 -0.22600065518 + 4.43478860563 -0.22549049766 + 4.44479941512 -0.22498263815 + 4.45481022461 -0.22447706116 + 4.46482103411 -0.22397375133 + 4.47483184360 -0.22347269344 + 4.48484265309 -0.22297387242 + 4.49485346259 -0.22247727330 + 4.50486427208 -0.22198288129 + 4.51487508157 -0.22149068170 + 4.52488589107 -0.22100065997 + 4.53489670056 -0.22051280168 + 4.54490751005 -0.22002709254 + 4.55491831955 -0.21954351837 + 4.56492912904 -0.21906206512 + 4.57493993853 -0.21858271889 + 4.58495074803 -0.21810546585 + 4.59496155752 -0.21763029234 + 4.60497236702 -0.21715718480 + 4.61498317651 -0.21668612977 + 4.62499398600 -0.21621711393 + 4.63500479550 -0.21575012406 + 4.64501560499 -0.21528514707 + 4.65502641448 -0.21482216996 + 4.66503722398 -0.21436117987 + 4.67504803347 -0.21390216402 + 4.68505884296 -0.21344510976 + 4.69506965246 -0.21299000454 + 4.70508046195 -0.21253683593 + 4.71509127144 -0.21208559159 + 4.72510208094 -0.21163625929 + 4.73511289043 -0.21118882691 + 4.74512369992 -0.21074328241 + 4.75513450942 -0.21029961387 + 4.76514531891 -0.20985780948 + 4.77515612841 -0.20941785751 + 4.78516693790 -0.20897974633 + 4.79517774739 -0.20854346441 + 4.80518855689 -0.20810900031 + 4.81519936638 -0.20767634270 + 4.82521017587 -0.20724548033 + 4.83522098537 -0.20681640204 + 4.84523179486 -0.20638909679 + 4.85524260435 -0.20596355360 + 4.86525341385 -0.20553976159 + 4.87526422334 -0.20511770999 + 4.88527503283 -0.20469738809 + 4.89528584233 -0.20427878528 + 4.90529665182 -0.20386189104 + 4.91530746131 -0.20344669493 + 4.92531827081 -0.20303318659 + 4.93532908030 -0.20262135576 + 4.94533988979 -0.20221119223 + 4.95535069929 -0.20180268592 + 4.96536150878 -0.20139582680 + 4.97537231828 -0.20099060491 + 4.98538312777 -0.20058701041 + 4.99539393726 -0.20018503351 + 5.00540474676 -0.19978466450 + 5.01541555625 -0.19938589376 + 5.02542636574 -0.19898871172 + 5.03543717524 -0.19859310893 + 5.04544798473 -0.19819907596 + 5.05545879422 -0.19780660350 + 5.06546960372 -0.19741568229 + 5.07548041321 -0.19702630316 + 5.08549122270 -0.19663845699 + 5.09550203220 -0.19625213476 + 5.10551284169 -0.19586732750 + 5.11552365118 -0.19548402633 + 5.12553446068 -0.19510222241 + 5.13554527017 -0.19472190699 + 5.14555607966 -0.19434307138 + 5.15556688916 -0.19396570696 + 5.16557769865 -0.19358980518 + 5.17558850815 -0.19321535755 + 5.18559931764 -0.19284235564 + 5.19561012713 -0.19247079109 + 5.20562093663 -0.19210065562 + 5.21563174612 -0.19173194100 + 5.22564255561 -0.19136463906 + 5.23565336511 -0.19099874170 + 5.24566417460 -0.19063424088 + 5.25567498409 -0.19027112861 + 5.26568579359 -0.18990939699 + 5.27569660308 -0.18954903815 + 5.28570741257 -0.18919004429 + 5.29571822207 -0.18883240767 + 5.30572903156 -0.18847612060 + 5.31573984105 -0.18812117546 + 5.32575065055 -0.18776756469 + 5.33576146004 -0.18741528077 + 5.34577226954 -0.18706431626 + 5.35578307903 -0.18671466374 + 5.36579388852 -0.18636631588 + 5.37580469802 -0.18601926539 + 5.38581550751 -0.18567350503 + 5.39582631700 -0.18532902763 + 5.40583712650 -0.18498582605 + 5.41584793599 -0.18464389323 + 5.42585874548 -0.18430322213 + 5.43586955498 -0.18396380579 + 5.44588036447 -0.18362563730 + 5.45589117396 -0.18328870977 + 5.46590198346 -0.18295301639 + 5.47591279295 -0.18261855039 + 5.48592360244 -0.18228530506 + 5.49593441194 -0.18195327373 + 5.50594522143 -0.18162244977 + 5.51595603092 -0.18129282661 + 5.52596684042 -0.18096439773 + 5.53597764991 -0.18063715663 + 5.54598845941 -0.18031109691 + 5.55599926890 -0.17998621215 + 5.56601007839 -0.17966249604 + 5.57602088789 -0.17933994227 + 5.58603169738 -0.17901854459 + 5.59604250687 -0.17869829680 + 5.60605331637 -0.17837919274 + 5.61606412586 -0.17806122629 + 5.62607493535 -0.17774439137 + 5.63608574485 -0.17742868197 + 5.64609655434 -0.17711409209 + 5.65610736383 -0.17680061578 + 5.66611817333 -0.17648824715 + 5.67612898282 -0.17617698034 + 5.68613979231 -0.17586680953 + 5.69615060181 -0.17555772894 + 5.70616141130 -0.17524973283 + 5.71617222080 -0.17494281551 + 5.72618303029 -0.17463697132 + 5.73619383978 -0.17433219464 + 5.74620464928 -0.17402847988 + 5.75621545877 -0.17372582151 + 5.76622626826 -0.17342421402 + 5.77623707776 -0.17312365195 + 5.78624788725 -0.17282412987 + 5.79625869674 -0.17252564240 + 5.80626950624 -0.17222818419 + 5.81628031573 -0.17193174991 + 5.82629112522 -0.17163633430 + 5.83630193472 -0.17134193212 + 5.84631274421 -0.17104853816 + 5.85632355370 -0.17075614724 + 5.86633436320 -0.17046475424 + 5.87634517269 -0.17017435405 + 5.88635598218 -0.16988494161 + 5.89636679168 -0.16959651188 + 5.90637760117 -0.16930905987 + 5.91638841067 -0.16902258061 + 5.92639922016 -0.16873706918 + 5.93641002965 -0.16845252067 + 5.94642083915 -0.16816893023 + 5.95643164864 -0.16788629302 + 5.96644245813 -0.16760460425 + 5.97645326763 -0.16732385914 + 5.98646407712 -0.16704405297 + 5.99647488661 -0.16676518103 + 6.00648569611 -0.16648723866 + 6.01649650560 -0.16621022121 + 6.02650731509 -0.16593412407 + 6.03651812459 -0.16565894268 + 6.04652893408 -0.16538467247 + 6.05653974357 -0.16511130895 + 6.06655055307 -0.16483884761 + 6.07656136256 -0.16456728400 + 6.08657217206 -0.16429661369 + 6.09658298155 -0.16402683226 + 6.10659379104 -0.16375793536 + 6.11660460054 -0.16348991864 + 6.12661541003 -0.16322277777 + 6.13662621952 -0.16295650847 + 6.14663702902 -0.16269110649 + 6.15664783851 -0.16242656759 + 6.16665864800 -0.16216288758 + 6.17666945750 -0.16190006227 + 6.18668026699 -0.16163808752 + 6.19669107648 -0.16137695922 + 6.20670188598 -0.16111667326 + 6.21671269547 -0.16085722558 + 6.22672350496 -0.16059861213 + 6.23673431446 -0.16034082889 + 6.24674512395 -0.16008387188 + 6.25675593344 -0.15982773713 + 6.26676674294 -0.15957242070 + 6.27677755243 -0.15931791866 + 6.28678836193 -0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index b429321a2..901aa52f9 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -89,3 +89,44 @@ def test_003(self, key, testsuite_directory): path = os.path.join(testsuite_directory, "test_003_bulk_BTO_polarisation") res = results(path, key) np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_004(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_004_isol_C2H4_4proc_PBE0CRI") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_005(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_005_isol_C2H4_4proc_PBE0GTO") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_006(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_006_isol_C2H4_4proc_PBE0ERI") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_007(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_007_isol_CH_spinpol_1proc_PBE0CRI") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + diff --git a/tools/BasisGeneration/Makefile b/tools/BasisGeneration/Makefile index 020359289..9df533359 100644 --- a/tools/BasisGeneration/Makefile +++ b/tools/BasisGeneration/Makefile @@ -1,7 +1,24 @@ TARGET = MakeIonFiles default: $(TARGET) .SUFFIXES: .f90 -include system.make +#Include system-dependent variables +ifneq ($(SYSTEM),) +$(info System is $(SYSTEM)) +SYSTEM_PATH = ../../src/system/system.$(SYSTEM).make +else +SYSTEM_PATH=../../src/system/system.make +endif +ifneq ("$(wildcard $(SYSTEM_PATH))","") +$(info Building using system file $(SYSTEM_PATH)) +include $(SYSTEM_PATH) +else +$(info Cannot find system file $(SYSTEM_PATH). Please make one,) +$(info using system/system.example.make as an example, or choose) +$(info an existing file from the system directory using make SYSTEM=label) +$(info to select system/system.label.make) +$(error Compilation aborted.) +endif + COMMENT = verstr.f90 ECHOSTR = @echo SHELL = /bin/sh diff --git a/tools/BasisGeneration/pseudo_atom_info_module.f90 b/tools/BasisGeneration/pseudo_atom_info_module.f90 index 7fe2a30c0..7a4984db3 100644 --- a/tools/BasisGeneration/pseudo_atom_info_module.f90 +++ b/tools/BasisGeneration/pseudo_atom_info_module.f90 @@ -40,6 +40,14 @@ module pseudo_atom_info real(double), pointer, dimension(:) :: width, prefac ! Parameters for exponential confinement end type pao + type hgh_info + character(len=2) :: symbol + real(double) :: Zion, rloc, c1, c2, c3, c4 + integer :: maxl + real(double), dimension(:), allocatable :: r + real(double), dimension(:,:), allocatable :: h, k + end type hgh_info + type valence_info integer, pointer, dimension(:) :: n, l, semicore, nkb, npao, inner integer :: n_shells, n_occ, functional @@ -49,13 +57,17 @@ module pseudo_atom_info type(pao) :: paos type(potential_vkb) :: local_and_vkb type(valence_info) :: val + type(hgh_info), dimension(:), allocatable :: hgh_data logical :: flag_default_cutoffs + ! Value at which KB projectors are cutoff, defaults to 1e-8 + real(double) :: kb_thresh integer :: pseudo_type logical :: flag_plot_output, flag_use_Vl real(double) :: deltaE_large_radius! = 0.00073498_double + real(double) :: deltaE_large_radius_semicore_hgh ! = 1e-6 real(double) :: deltaE_small_radius! = 0.073498_double ! Useful parameters to improve code readability @@ -186,6 +198,7 @@ subroutine allocate_vkb(ngrid,i_species) allocate(local_and_vkb%local(ngrid)) local_and_vkb%local = zero i = maxval(local_and_vkb%n_proj) + if(i==0) i=1 allocate(local_and_vkb%projector(ngrid,i,0:pseudo(i_species)%lmax)) local_and_vkb%projector = zero allocate(local_and_vkb%semilocal_potential(ngrid,0:pseudo(i_species)%lmax)) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 120824f1d..528f5e68d 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -3,6 +3,7 @@ module read use datatypes use GenComms, ONLY: cq_abort use global_module, ONLY: iprint + use pseudo_atom_info, only: kb_thresh implicit none @@ -15,13 +16,20 @@ module read integer, parameter :: small = 2 integer, parameter :: medium = 3 integer, parameter :: full = 4 + ! Pseudopotential formats + integer, parameter :: oncvpsp = 1 + integer, parameter :: hgh = 2 + integer :: ps_format integer :: energy_units ! Local for reading; 1 is Ha, 2 is eV + integer :: max_scf_iters, max_solver_iters real(double) :: energy_conv ! Define a factor for energy conversion (often 1.0) real(double) :: energy_semicore ! Threshold for semi-core states real(double) :: shallow_state_energy ! Energy to define shallow states (maybe too large) real(double), save :: gen_energy_semicore ! System-wide threshold for semi-core states real(double) :: width, prefac ! Defaults + real(double) :: alpha_scf + real(double) :: e_step logical, save :: flag_gen_use_Vl logical :: flag_adjust_deltaE = .false. @@ -35,13 +43,14 @@ subroutine read_general_input use numbers use species_module, only: n_species use input_module, only: load_input, fdf_integer, fdf_double, fdf_boolean, & - fdf_block, block_start, block_end, input_array, fdf_endblock + fdf_block, block_start, block_end, input_array, fdf_endblock, fdf_string, leqi use pseudo_tm_info, ONLY: pseudo - use pseudo_atom_info, ONLY: flag_default_cutoffs, flag_plot_output + use pseudo_atom_info, ONLY: flag_default_cutoffs, flag_plot_output, hgh_data implicit none integer :: i, j, ios + character(len=80) :: input_string ! ! Load the Conquest_ion_input file into memory @@ -58,6 +67,15 @@ subroutine read_general_input ! Species ! n_species = fdf_integer('General.NumberOfSpecies',1) + input_string = fdf_string(80,'General.PSFormat','oncvpsp') ! Or 'hgh' + if(leqi(input_string(1:3),'onc').or.leqi(input_string(1:3),'ham')) then + ps_format = oncvpsp + else if(leqi(input_string(1:3),'hgh').or.leqi(input_string(1:3),'gth')) then + ps_format = hgh + allocate(hgh_data(n_species)) + else + call cq_abort("Unrecognised pseudopotential format "//trim(input_string)) + end if allocate(pseudo(n_species)) ! Preserve compatibility with Conquest ! ! Read species labels @@ -82,6 +100,20 @@ subroutine read_general_input gen_energy_semicore = fdf_double('General.SemicoreEnergy',-one) if(gen_energy_semicore>zero) & write(*,fmt='(4x,"Error: your semi-core threshold is positive ! ",f6.3)') gen_energy_semicore + ! + ! SCF parameters + ! + alpha_scf = fdf_double('General.SCFMixing',half) + max_scf_iters = fdf_integer('General.SCFMaxIters',200) + ! + ! Solver parameters + ! + e_step = fdf_double('General.SolverStep',0.1_double) + max_solver_iters = fdf_integer('General.SolverMaxIters',200) + ! + ! Threshold for KB projectors + ! + kb_thresh = fdf_double('General.KBThresh',1e-8_double) return end subroutine read_general_input @@ -93,7 +125,8 @@ subroutine read_species_input(species) use input_module, ONLY: fdf_block, fdf_string, leqi, fdf_integer, fdf_double, fdf_boolean, & fdf_endblock use pseudo_atom_info, ONLY: paos, flag_use_Vl, val, deltaE_large_radius, deltaE_small_radius, & - flag_default_cutoffs, pao_cutoff_energies, pao_cutoff_radii, pao_cutoff_default + flag_default_cutoffs, pao_cutoff_energies, pao_cutoff_radii, pao_cutoff_default, & + deltaE_large_radius_semicore_hgh use units, ONLY: HaToeV use mesh, ONLY: mesh_type, hamann, siesta, alpha, beta, delta_r_reg @@ -115,13 +148,6 @@ subroutine read_species_input(species) ! Energy which detects a state near zero which might have too large a radius shallow_state_energy = fdf_double('Atom.ShallowEnergy',-0.152_double) ! - ! Get Hamann input and output file names and read files - ! - pseudo_file_name = fdf_string(80,'Atom.PseudopotentialFile',' ') - call read_hamann_input(species) - vkb_file_name = fdf_string(80,'Atom.VKBFile',' ') - call read_vkb(species) - ! ! Mesh ! mesh_type = hamann @@ -129,6 +155,23 @@ subroutine read_species_input(species) beta = fdf_double("Mesh.Beta",beta) delta_r_reg = fdf_double("Atom.RegularSpacing",0.01_double) ! + ! Get Hamann input and output file names and read files + ! + pseudo_file_name = fdf_string(80,'Atom.PseudopotentialFile',' ') + if(ps_format==oncvpsp) then + call read_hamann_input(species) + else if(ps_format==hgh) then + call read_hgh_input(species) + else + call cq_abort("Unrecognised pseudopotential format") + end if + if(ps_format==oncvpsp) then + vkb_file_name = fdf_string(80,'Atom.VKBFile',' ') + call read_vkb(species) + else if(ps_format/=hgh) then + call cq_abort("Unrecognised pseudopotential format") + end if + ! ! Form for zetas: compress or split norm ! input_string = fdf_string(80,'Atom.ZetaForm','split') @@ -168,11 +211,14 @@ subroutine read_species_input(species) energy_conv = one / HaToeV deltaE_large_radius = fdf_double("Atom.dE_large_radius",0.02_double) deltaE_small_radius = fdf_double("Atom.dE_small_radius",two) + deltaE_large_radius = fdf_double("Atom.dE_large_radius_semicore_hgh",2.72e-5_double) deltaE_large_radius = deltaE_large_radius / HaToeV + deltaE_large_radius_semicore_hgh = deltaE_large_radius_semicore_hgh / HaToeV deltaE_small_radius = deltaE_small_radius / HaToeV else if(leqi(input_string(1:2),"Ha")) then deltaE_large_radius = fdf_double("Atom.dE_large_radius",0.00073498_double) deltaE_small_radius = fdf_double("Atom.dE_small_radius",0.073498_double) + deltaE_large_radius_semicore_hgh = fdf_double("Atom.dE_large_radius_semicore_hgh",1e-6_double) end if if(flag_adjust_deltaE) then deltaE_large_radius = deltaE_large_radius*two @@ -449,6 +495,342 @@ subroutine line_read_error(basis_block_string,ios,j) call cq_abort("System-dependent read error: ",ios) endif end subroutine line_read_error + + subroutine read_hgh_input(i_species) + + use numbers + use pseudo_tm_info, ONLY: pseudo + use input_module, ONLY: io_assign, io_close, leqi + use mesh, ONLY: alpha, beta, rr_squared, drdi + use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, & + deltaE_large_radius, hgh_data, kb_thresh, input_file_length + use pseudo_tm_info, ONLY: alloc_pseudo_info, pseudo + use periodic_table, ONLY: pte, n_species + use radial_xc, ONLY: flag_functional_type, init_xc, functional_lda_pz81, functional_gga_pbe96, & + functional_description + + implicit none + + ! Passed variables + integer :: i_species + + ! Local variables + integer :: ios, lun, ngrid, ell, en, i, j, k, jp, n_occ, n_read, max_l, zeta, iexc + integer :: n_shells, n_nl_proj, this_l, number_of_this_l, max_nl_proj, n_r_proj_max + integer :: info, lwork + integer, dimension(0:4) :: count_func + integer, dimension(3,0:4) :: index_count_func + character(len=2) :: char_in + character(len=80) :: line, a + logical :: flag_core_done = .false. + logical, dimension(3,0:3) :: flag_min + real(double) :: dummy, dummy2, highest_energy, root_two, proj, rr_lp, pj, pjp, r_core, r_core_2, c_core + real(double) :: rl_base, rl_sqrt, rr, rr_l, rr_rl, rr_rl2, rr_rl4, rr_rl6, charge + real(double), dimension(:,:), allocatable :: gamma_fac + real(double), dimension(:,:), allocatable :: hnl + real(double), dimension(:,:,:), allocatable :: hnl_pass, hnl_store + real(double), dimension(3) :: eval + real(double), dimension(15):: work + real(double), dimension(3,3) :: tmp + + write(*,fmt='("Using GTH/HGH pseudopotential")') + ! + ! Zero arrays + ! + count_func = 0 + index_count_func = 0 + input_file_length = 0 + ! + ! Open file + ! + call io_assign(lun) + open(unit=lun, file=pseudo_file_name, status='old', iostat=ios) + if ( ios > 0 ) call cq_abort('Error opening HGH pseudopotential file: '//pseudo_file_name) + pseudo(i_species)%filename = pseudo_file_name + a = get_input_line(lun,ios) + read(a,*) max_l, iexc + ! + ! Assign and initialise XC functional for species + ! + if(iexc==3) then + flag_functional_type = functional_lda_pz81 + else if(iexc==4) then + flag_functional_type = functional_gga_pbe96 + else if(iexc<0) then + flag_functional_type = iexc + else + call cq_abort("Error: unrecognised iexc value: ",iexc) + end if + call init_xc + ! + ! Set maximum l value and zero arrays + ! + hgh_data(i_species)%maxl = max_l + pseudo(i_species)%lmax = max_l + pseudo(i_species)%flag_pcc = .false. ! Read this somewhere later + allocate(hgh_data(i_species)%r(0:max_l), hgh_data(i_species)%h(3,0:max_l)) + hgh_data(i_species)%r = zero + hgh_data(i_species)%h = zero + write(*,fmt='("Maximum angular momentum for pseudopotential is l=",i1)') hgh_data(i_species)%maxl!pseudo(i_species)%lmax + ! + ! Read in parameters for local potential + ! + a = get_input_line(lun,ios) + read(a,*) char_in,hgh_data(i_species)%Zion,hgh_data(i_species)%rloc,& + hgh_data(i_species)%c1,hgh_data(i_species)%c2,hgh_data(i_species)%c3,hgh_data(i_species)%c4 + ! Now identify element number + pseudo(i_species)%zval = hgh_data(i_species)%Zion + do i=1,n_species + if(leqi(char_in,pte(i))) then + pseudo(i_species)%z = i + exit + end if + end do + pseudo(i_species)%zcore = pseudo(i_species)%z - hgh_data(i_species)%Zion + write(*,fmt='("There are ",f6.2," core and ",f6.2," valence electrons")') pseudo(i_species)%zcore, pseudo(i_species)%zval + write(*,fmt='("The atomic number is",f6.2)') pseudo(i_species)%z + ! + ! Read data for non-local projectors + ! + max_nl_proj = 0 + local_and_vkb%n_proj = 0 + local_and_vkb%n_nl_proj = 0 + ! hnl_pass is used for building diagonal projectors; hnl_store stores original parameters + allocate(hnl_pass(3,3,0:max_l)) + allocate(hnl_store(3,3,0:max_l)) + hnl_pass = zero + hnl_store = zero + do ell = 0,max_l + ! Read number of projectors for this l + a = get_input_line(lun,ios) + read(a,*) max_nl_proj + if(max_nl_proj>0) then + allocate(hnl(max_nl_proj,max_nl_proj)) + hnl = zero + local_and_vkb%n_proj(ell) = max_nl_proj + local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) + ! Read table of projectors + a = get_input_line(lun,ios) + read(a,*) hgh_data(i_species)%r(ell),(hnl(1,j),j=1,max_nl_proj) + if(max_nl_proj>1) then + do i=2,max_nl_proj + a = get_input_line(lun,ios) + read(a,*) (hnl(i,j),j=i,max_nl_proj) + end do + do i=1,max_nl_proj + do j=i+1,max_nl_proj + hnl(j,i) = hnl(i,j) + end do + end do + ! Store original data + hnl_pass(1:max_nl_proj,1:max_nl_proj,ell) = hnl + hnl_store(1:max_nl_proj,1:max_nl_proj,ell) = hnl + ! Diagonalise h matrix + eval = zero + lwork = 15 + info = 0 + call dsyev('V','U',max_nl_proj,hnl_pass(1:max_nl_proj,1:max_nl_proj,ell), & + max_nl_proj,eval(1:max_nl_proj),work,lwork,info) + ! Store diagonal values + do i=1,max_nl_proj + hgh_data(i_species)%h(i,ell) = eval(i) + end do + else + hgh_data(i_species)%h(1,ell) = hnl(1,1) + hnl_store(1,1,ell) = hnl(1,1) + end if + deallocate(hnl) + else + a = get_input_line(lun,ios) + read(a,*) hgh_data(i_species)%r(ell) + local_and_vkb%n_proj(ell) = max_nl_proj + local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) + hgh_data(i_species)%h(:,ell) = zero + end if + end do + ! + ! Transfer data into Conquest structures + ! + write(*,fmt='("Total number of VKB projectors: ",i2)') local_and_vkb%n_nl_proj + call alloc_pseudo_info(pseudo(i_species),local_and_vkb%n_nl_proj) + i=0 + do ell=0,pseudo(i_species)%lmax + zeta=0 + do j=1,local_and_vkb%n_proj(ell) + i=i+1 + zeta = zeta+1 + pseudo(i_species)%pjnl_l(i) = ell + pseudo(i_species)%pjnl_n(i) = zeta + end do + end do + pseudo(i_species)%flag_pcc = .false. + ! Identify n_shells and n, l, occupancy for valence electrons and set PS energy to zero + a = get_input_line(lun,ios) + read(a,*) n_shells + call allocate_val(n_shells) + n_occ = 0 + do i=1,n_shells + a = get_input_line(lun,ios) + read(a,*) val%n(i), val%l(i), val%occ(i), val%semicore(i) + val%en_ps(i) = zero + if(val%occ(i)>RD_ERR) n_occ = n_occ + 1 + write(*,fmt='("n, l and occupancy: ",i1," ",i1,f6.2)') val%n(i), val%l(i), val%occ(i) + end do + val%n_occ = n_occ + ! Test for PCC + ios = 0 + r_core = zero + c_core = zero + n_read = 0 ! Compatibility with CP2K files; not used + a = get_input_line(lun,ios) + if(ios==0) then + pseudo(i_species)%flag_pcc = .true. + write(*,fmt='("This pseudopotential includes partial core corrections")') + read(a,*) r_core, n_read, c_core + end if + call io_close(lun) + ! + ! Grid size + ! + ngrid = log(45.0_double/(beta/pseudo(i_species)%z))/log(1.012_double) ! Following Hamann + if(iprint>2) write(*,fmt='("Number of grid points ",i5)') ngrid + call allocate_vkb(ngrid,i_species) + ! Assign pseudo-n value for nodes + do i = 1,n_shells + ! Check for inner shells: count shells with this l and store + this_l = val%l(i) + number_of_this_l = count_func(this_l) + 1 + count_func(this_l) = number_of_this_l + index_count_func(number_of_this_l, this_l) = i + if(number_of_this_l>1) val%inner(i) = index_count_func(number_of_this_l-1,this_l) + ! Set n for PAO (sets number of nodes) + val%npao(i) = this_l + number_of_this_l + end do + if(iprint>3) write(*,fmt='(i2," valence shells, with ",i2," occupied")') n_shells, n_occ + root_two = sqrt(two) + ! Read density from charge.dat or set to zero if file not present + open(unit=40,file='charge.dat',status='old',iostat=ios) + if(ios==0) then + !charge = zero + do i=1,ngrid + read(40,*) rr,local_and_vkb%charge(i) + charge = charge + alpha*rr*rr*rr*local_and_vkb%charge(i) + end do + close(40) + if(iprint>4) write(*,*) 'Charge read in integrates to : ',charge + ! Normalise + local_and_vkb%charge = local_and_vkb%charge*pseudo(i_species)%zval/charge + else + local_and_vkb%charge = zero + end if + ! Create local potential + do i=1,ngrid + rr = (beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) + local_and_vkb%rr(i) = rr + rr_rl = rr/hgh_data(i_species)%rloc + rr_rl2 = rr_rl*rr_rl + rr_rl4 = rr_rl2*rr_rl2 + rr_rl6 = rr_rl4*rr_rl2 + local_and_vkb%local(i) = (-hgh_data(i_species)%Zion/rr)*erf(rr_rl/root_two) + & + exp(-0.5*rr_rl2)*(hgh_data(i_species)%c1 + hgh_data(i_species)%c2*rr_rl2 + & + hgh_data(i_species)%c3*rr_rl4 + hgh_data(i_species)%c4*rr_rl6) + end do + local_and_vkb%r_vkb = local_and_vkb%rr(ngrid) + local_and_vkb%ngrid_vkb = ngrid + ! + ! Create PCC + ! + if(pseudo(i_species)%flag_pcc) then + allocate(local_and_vkb%pcc(ngrid)) + local_and_vkb%pcc = zero + ! There is a parameter n_read above which is currently unused + r_core_2 = r_core*r_core + ! Willand paper values + !dummy = four*pi*(pseudo(i_species)%z - pseudo(i_species)%zval)/(sqrt(twopi)*r_core)**3 + ! CP2K values + dummy = one + do i=1,ngrid + rr = local_and_vkb%rr(i) + local_and_vkb%pcc(i) = c_core*dummy*exp(-half*rr*rr/r_core_2) ! May need to remove factor of 4pi + end do + end if + ! + ! Create non-local projectors + ! + ! i from 1 to 3 + ! l from 0 to lmax + ! Precalculate normalisation + allocate(gamma_fac(3,0:max_l)) + gamma_fac = zero + ! l + (4i-1)/2 gives l+3/2 = (l+1)+0.5; then l+3 and l+5 + do ell = 0,max_l + rl_sqrt = sqrt(hgh_data(i_species)%r(ell)) + do i=1,local_and_vkb%n_proj(ell) + ! l + 2i -1 + 0.5 + rl_base = rl_sqrt*hgh_data(i_species)%r(ell)**real(ell+2*i-1,double) + gamma_fac(i,ell) = rl_base*sqrt(gamma(real(ell+(four*real(i,double)-one)/two,double))) + end do + end do + ! Set logarithmic grid and work out projector radius + n_r_proj_max = 1 + flag_min = .true. + do i=1,ngrid + if(local_and_vkb%rr(i)>half) then + do ell = 0,max_l + if(local_and_vkb%n_proj(ell)>0) then + rr_rl = local_and_vkb%rr(i)/hgh_data(i_species)%r(ell) + do j = 1,local_and_vkb%n_proj(ell) + rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) + proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + if(abs(proj)local_and_vkb%core_radius(ell)) local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) + if(local_and_vkb%rr(i)>local_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i + flag_min(j,ell) = .false. + end if + end do + end if + end do + end if + end do + do ell = 0,max_l + write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) + end do + ! Now calculate projectors + local_and_vkb%r_vkb = local_and_vkb%rr(n_r_proj_max) + local_and_vkb%ngrid_vkb = n_r_proj_max + local_and_vkb%projector = zero + do i=1,local_and_vkb%ngrid_vkb + rr = local_and_vkb%rr(i) + do ell = 0,max_l + rr_rl = rr/hgh_data(i_species)%r(ell) + do j = 1,local_and_vkb%n_proj(ell) + rr_l = rr**(ell + 2*(j-1)) + ! r**(l + 2*(i-1)) + ! i=1 gives r**l; i=2 gives r**(l+2); i=3 gives r**(l+4) + if(local_and_vkb%n_proj(ell)>1) then + do jp=1,local_and_vkb%n_proj(ell) + local_and_vkb%projector(i,jp,ell) = local_and_vkb%projector(i,jp,ell) + & + hnl_pass(j,jp,ell)*rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + end do + else + local_and_vkb%projector(i,j,ell) = rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + end if + end do + end do + end do + deallocate(gamma_fac,hnl_pass) + ! Store values in Conquest structures + n_read = 1 + do ell=0,pseudo(i_species)%lmax + do j = 1,local_and_vkb%n_proj(ell) + pseudo(i_species)%pjnl_ekb(n_read) = hgh_data(i_species)%h(j,ell) + n_read = n_read + 1 + end do + if(iprint>4) write(*,fmt='(i3,4f10.5)') ell, & + pseudo(i_species)%pjnl_ekb(n_read-local_and_vkb%n_proj(ell):n_read-1) + end do + return + end subroutine read_hgh_input ! Read semi-local potentials output by a DRB patch to Hamann's code ! Now read KB potentials @@ -457,7 +839,6 @@ subroutine read_vkb(i_species) use numbers use pseudo_tm_info, ONLY: pseudo use input_module, ONLY: io_assign, io_close - use mesh, ONLY: siesta use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, deltaE_large_radius implicit none @@ -641,7 +1022,7 @@ subroutine read_hamann_input(i_species) if ( ios > 0 ) call cq_abort('Error opening Hamann input file: '//pseudo_file_name) input_file_length = 0 pseudo(i_species)%filename = pseudo_file_name - a = get_hamann_line(lun) + a = get_input_line(lun,ios) read(a,*) sym,z,nc,nv,iexc,file_format write(*,fmt='(/"Information about pseudopotential for species: ",a2/)') sym pseudo(i_species)%z = z @@ -659,7 +1040,7 @@ subroutine read_hamann_input(i_species) end if call init_xc write(*,fmt='("There are ",i2," core and ",i2," valence shells")') nc,nv - a = get_hamann_line(lun) + a = get_input_line(lun,ios) ! ! Read n, l, filling for core ! @@ -667,7 +1048,7 @@ subroutine read_hamann_input(i_species) do i_shell = 1, nc read(a,*) en,ell,fill zcore = zcore + fill - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do pseudo(i_species)%zcore = zcore ! Read n, l, filling for valence @@ -675,7 +1056,7 @@ subroutine read_hamann_input(i_species) do i_shell = 1, nv read(a,*) en,ell,fill zval = zval + fill - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do pseudo(i_species)%zval = zval write(*,fmt='("The atomic number is",f6.2,", with valence charge ",f5.2," (core electrons: ",f5.2,")")') z,zval,zcore @@ -688,26 +1069,26 @@ subroutine read_hamann_input(i_species) ! Projector radii etc ! local_and_vkb%core_radius = zero - a = get_hamann_line(lun) + a = get_input_line(lun,ios) do ell = 0, pseudo(i_species)%lmax read(a,*) en, local_and_vkb%core_radius(ell) write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do ! ! Local potential read above in final step of loop, so leave ! - !a = get_hamann_line(lun) + !a = get_input_line(lun,ios) ! ! Numbers of projectors ! local_and_vkb%n_proj = 0 local_and_vkb%n_nl_proj = 0 - a = get_hamann_line(lun) + a = get_input_line(lun,ios) do ell = 0, pseudo(i_species)%lmax read(a,*) en,local_and_vkb%n_proj(en),fill local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(en) - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do write(*,fmt='("Total number of VKB projectors: ",i2)') local_and_vkb%n_nl_proj call alloc_pseudo_info(pseudo(i_species),local_and_vkb%n_nl_proj) @@ -733,34 +1114,40 @@ subroutine read_hamann_input(i_species) write(*,fmt='("This pseudopotential does not include partial core corrections"/)') end if ! Last two categories: tests and grid size - a = get_hamann_line(lun) - a = get_hamann_line(lun) + a = get_input_line(lun,ios) + a = get_input_line(lun,ios) call io_close(lun) end subroutine read_hamann_input ! Check for comment markers - function get_hamann_line(lun) + function get_input_line(lun,ios) use pseudo_atom_info, ONLY: input_file_length, input_file implicit none integer :: lun - character(len=80) :: get_hamann_line + integer :: ios + character(len=80) :: get_input_line character(len=80) :: a - read(lun,'(a)') a - input_file_length = input_file_length+1 - input_file(input_file_length) = a - get_hamann_line = adjustl(a) - do while(get_hamann_line(1:1).eq.'#') - read(lun,'(a)') a + ios=0 + read(lun,'(a)',iostat=ios) a + if(ios==0) then input_file_length = input_file_length+1 input_file(input_file_length) = a - get_hamann_line = adjustl(a) - end do + get_input_line = adjustl(a) + do while(get_input_line(1:1).eq.'#') + read(lun,'(a)') a + input_file_length = input_file_length+1 + input_file(input_file_length) = a + get_input_line = adjustl(a) + end do + else + a = ' ' + end if return - end function get_hamann_line + end function get_input_line ! Set up PAO basis in case of default, or check user-specified basis subroutine set_pao_initial(i_species) diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index 5a4999459..0efe1d837 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -90,7 +90,11 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) use datatypes use numbers - use mesh, ONLY: rr, nmesh + use mesh, ONLY: rr, nmesh, drdi_squared, rr_squared,drdi + use radial_xc, ONLY: get_vxc + use read, ONLY: ps_format, hgh, alpha_scf, max_scf_iters + use pseudo_tm_info, ONLY: pseudo + use GenComms, ONLY: cq_abort implicit none @@ -99,33 +103,113 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) real(double), dimension(nmesh) :: vha, vxc ! Local variables - integer :: i_shell, ell, en - real(double) :: radius_large, large_energy - real(double), allocatable, dimension(:) :: psi + integer :: i_shell, ell, en, i, iter, maxiter + real(double) :: radius_large, large_energy, resid, total_charge, check + real(double), allocatable, dimension(:) :: psi, newcharge - allocate(psi(nmesh)) + allocate(psi(nmesh),newcharge(nmesh)) psi = zero - + newcharge = zero + maxiter = max_scf_iters + iter = 0 if(iprint>2) write(*,fmt='(/2x,"Finding unconfined energies for valence states")') - do i_shell = 1, val%n_occ - if(iprint>2) write(*,fmt='(2x,"n=",i2," l=",i2)') val%n(i_shell), val%l(i_shell) - radius_large = rr(nmesh) - ell = val%l(i_shell) - en = val%npao(i_shell) - large_energy = val%en_ps(i_shell) - call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) - val%en_pao(i_shell) = large_energy - end do - if(iprint>0) then - write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') - write(*,fmt='(2x," n l AE energy PAO energy")') + resid = one + ! + ! SCF iteration needed for HGH where we do not have an atomic density supplied + ! I have found that if we start from no charge density then it's better to allow + ! the charge to gradually change towards the correct ionic charge rather than + ! rescaling after the first iteration + ! + do while(resid>1e-12_double.and.iter2) write(*,fmt='(2x,"n=",i2," l=",i2)') val%n(i_shell), val%l(i_shell) + radius_large = rr(nmesh) ell = val%l(i_shell) - en = val%n(i_shell) - write(*,fmt='(2x,2i3,2f18.10)') en, ell, val%en_ps(i_shell), & - val%en_pao(i_shell) + en = val%npao(i_shell) + large_energy = val%en_ps(i_shell) + if(ps_format==hgh) then + !if(resid<0.01_double) then + ! large_energy = val%en_ps(i_shell) + !else + large_energy = zero!half*val%en_ps(i_shell) + !end if + end if + !if(abs(large_energy)1) large_energy = val%en_pao(i_shell-1) + call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) + val%en_pao(i_shell) = large_energy + ! Accumulate output charge + if(ell==0) then + newcharge = newcharge + val%occ(i_shell)*psi*psi + else if(ell==1) then + newcharge = newcharge + val%occ(i_shell)*psi*psi*rr*rr + else if(ell==2) then + newcharge = newcharge + val%occ(i_shell)*psi*psi*rr*rr*rr*rr + end if end do + ! Find residual + resid = zero + check = zero + do i=1,nmesh + resid = resid + drdi(i)*rr_squared(i)*(local_and_vkb%charge(i)-newcharge(i))**2 + check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) + end do + ! Simple linear mixing + local_and_vkb%charge = alpha_scf*newcharge + (one-alpha_scf)*local_and_vkb%charge + ! We can use these lines to write out the charge for future solvers + !open(unit=70,file='charge_out.dat',position="append") + !do i=1,nmesh + ! write(70,*) rr(i), newcharge(i) + !end do + !close(70) + ! Integrate + total_charge = zero + check = zero + do i=1,nmesh + resid = resid + drdi(i)*rr_squared(i)*(local_and_vkb%charge(i)-newcharge(i))**2 + total_charge = total_charge + drdi(i)*rr_squared(i)*newcharge(i) + check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) + end do + ! This rescales charge to have full valence value, but can be unstable + !if(abs(check-total_charge)>RD_ERR) local_and_vkb%charge = local_and_vkb%charge*total_charge/check + if(iprint>2) write(*,fmt='("Iteration ",i4," residual ",e14.6)') iter,resid + if(ps_format==hgh) then + do i_shell = 1, val%n_occ + val%en_ps(i_shell) = val%en_pao(i_shell) + end do + end if + call radial_hartree(nmesh,local_and_vkb%charge,vha) + if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge + local_and_vkb%pcc + call get_vxc(nmesh,rr,local_and_vkb%charge,vxc) + if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge - local_and_vkb%pcc + end do + if(iprint>=0) then + write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') + if(ps_format==hgh) then + write(*,fmt='(2x," n l PAO energy")') + do i_shell = 1, val%n_occ + ell = val%l(i_shell) + en = val%n(i_shell) + write(*,fmt='(2x,2i3,f18.10)') en, ell,val%en_pao(i_shell) + end do + else + write(*,fmt='(2x," n l AE energy PAO energy")') + do i_shell = 1, val%n_occ + ell = val%l(i_shell) + en = val%n(i_shell) + write(*,fmt='(2x,2i3,2f18.10)') en, ell, val%en_ps(i_shell), & + val%en_pao(i_shell) + end do + end if end if + if(iter>maxiter) call cq_abort("Exceeded iterations in SCF") + ! We can use these lines to write out the charge for future solvers + !open(unit=70,file='charge_out.dat') + !do i=1,nmesh + ! write(70,*) rr(i), newcharge(i)!local_and_vkb%charge(i) + !end do + !close(70) return end subroutine find_unconfined_valence_states @@ -266,6 +350,10 @@ subroutine solve_for_occupied_paos(i_species,vha,vxc,atomic_density) end if ! Accumulate atomic charge density atomic_density = atomic_density + val%occ(i_shell)*psi*psi + !do i=1,nmesh + ! write(50+ell,*) rr(i),psi(i)*psi(i)*val%occ(i_shell) + !end do + !flush(50+ell) end if ! These lines orthogonalise to semi-core states where necessary ! They are left for completeness, but I found that they can cause @@ -485,6 +573,7 @@ subroutine interpolate_potentials(i_species,vha_conf) use mesh, ONLY: nmesh, rr, delta_r_reg, interpolate, make_mesh_reg, convert_r_to_i use pseudo_tm_info, ONLY: pseudo, rad_alloc use write, ONLY: write_pao_plot + use read, ONLY: ps_format, oncvpsp implicit none @@ -507,9 +596,11 @@ subroutine interpolate_potentials(i_species,vha_conf) do i=1,local_and_vkb%n_proj(ell) j = j+1 ! Scale projector by r**(l+1) + !if(ps_format==oncvpsp) then do k=0,ell local_and_vkb%projector(:,i,ell) = local_and_vkb%projector(:,i,ell)/rr end do + !end if ! Find actual cutoff: two successive points with magnitude less than RD_ERR ! We may want to start this somewhere r=0.1 to avoid errors nrc = local_and_vkb%ngrid_vkb @@ -603,6 +694,7 @@ subroutine find_default_cutoffs(i_species,vha,vxc) use numbers use mesh, ONLY: nmesh, rr, delta_r_reg, convert_r_to_i use units, ONLY: HaToeV + use read, ONLY: ps_format, oncvpsp implicit none @@ -620,13 +712,19 @@ subroutine find_default_cutoffs(i_species,vha,vxc) allocate(large_cutoff(val%n_occ),small_cutoff(val%n_occ)) large_cutoff = zero small_cutoff = zero - write(*,fmt='(/4x,"Default energy shifts")') + write(*,fmt='(/4x,"Energy shifts")') write(*,fmt='(4x," n l delta E (Ha) delta E (eV)")') ! Loop over valence states, find large/small cutoffs do i_shell = 1, val%n_occ !paos%n_shells-1 - if(iprint>3) write(*,*) '# Finding radius for ',paos%npao(i_shell), paos%l(i_shell) - call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & - large_cutoff(i_shell), val%en_ps(i_shell)+deltaE_large_radius, vha, vxc, .false.) + if(iprint>3) write(*,*) '# Finding radius for ',paos%npao(i_shell), paos%l(i_shell), & + val%en_ps(i_shell)+deltaE_large_radius + if(val%semicore(i_shell)==0.or.ps_format==oncvpsp) then + call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & + large_cutoff(i_shell), val%en_ps(i_shell)+deltaE_large_radius, vha, vxc, .false.) + else + call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & + large_cutoff(i_shell), val%en_ps(i_shell)+deltaE_large_radius_semicore_hgh, vha, vxc, .false.) + end if ! Round to grid step if(val%semicore(i_shell)==0) then write(*,fmt='(4x,2i3,2f13.8," (large radius)")') paos%n(i_shell), paos%l(i_shell), & @@ -636,10 +734,16 @@ subroutine find_default_cutoffs(i_species,vha,vxc) call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & small_cutoff(i_shell), val%en_ps(i_shell)+deltaE_small_radius, vha, vxc, .false.) else - write(*,fmt='(4x,2i3,2f13.8," (only radius)")') paos%n(i_shell), paos%l(i_shell), & - deltaE_large_radius, deltaE_large_radius*HaToeV + if(ps_format==oncvpsp) then + write(*,fmt='(4x,2i3,2f13.8," (only radius)")') paos%n(i_shell), paos%l(i_shell), & + deltaE_large_radius, deltaE_large_radius*HaToeV + else + write(*,fmt='(4x,2i3,2f13.8," (only radius)")') paos%n(i_shell), paos%l(i_shell), & + deltaE_large_radius_semicore_hgh, deltaE_large_radius_semicore_hgh*HaToeV + end if small_cutoff(i_shell) = large_cutoff(i_shell) end if + if(iprint>3) write(*,*) '# Radii: ',large_cutoff(i_shell),small_cutoff(i_shell) end do ! Create cutoffs based on defaults chosen by user if(paos%flag_cutoff==pao_cutoff_energies.OR.paos%flag_cutoff==pao_cutoff_default) then ! Same energy for all l/n shells @@ -758,7 +862,7 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s nmax = nmesh n_crossings = 0 if(flag_use_semilocal) then - !write(*,*) '# Using semi-local potential' + write(*,*) '# Using semi-local potential' do i=1,nmesh potential(i) = local_and_vkb%semilocal_potential(i,ell) + vha(i) + vxc(i) g_temp = (drdi_squared(i)*(two*(energy - potential(i))-l_l_plus_one/rr_squared(i)) - alpha_sq_over_four)/twelve @@ -801,6 +905,7 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s end if end do end if + !write(*,*) '# Crossings, nodes: ',n_crossings, n_nodes if(n_crossings5) write(*,*) '# Found radius ',Rc + if(abs(Rc - rr(local_and_vkb%ngrid_vkb))<0.1_double) then ! Arbitrary but reasonable + write(*,fmt='(/"For l=",i1," Rpao is close to RKB: ",2f7.4)') ell,Rc,rr(local_and_vkb%ngrid_vkb) + write(*,fmt='("Consider increasing Rpao or decreasing RKB"/)') + end if deallocate(f,potential,psi) return end subroutine find_radius_from_energy @@ -824,6 +933,7 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc use GenComms, ONLY: cq_abort use mesh, ONLY: rr, rr_squared, nmesh, alpha, make_mesh, beta, drdi, drdi_squared, convert_r_to_i use pseudo_tm_info, ONLY: pseudo + use read, ONLY: e_step, max_solver_iters implicit none @@ -833,7 +943,7 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc real(double), OPTIONAL :: width, prefac ! Local variables - real(double) :: g_temp, dy_L, dy_R + real(double) :: g_temp, dy_L, dy_R, ipsi_in, ipsi_out real(double), dimension(:), allocatable :: f, potential integer :: classical_tp, i, n_crossings, n_nodes, n_loop, loop, nmax, n_kink, n_nodes_lower, n_nodes_upper, n_kink_vkb real(double) :: l_half_sq, dx_sq_over_twelve, fac, norm, d_energy, e_lower, e_upper, df_cusp, cusp_psi, tol @@ -858,30 +968,30 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc n_nodes = en - ell - 1 allocate(f(nmesh),potential(nmesh)) if(abs(energy)4) write(*,fmt='(2x,"Kink is at ",f18.10," with ",i2," crossings")') rr(n_kink),n_crossings ! If we haven't found enough nodes, we need to try further - if(n_crossings/=n_nodes) then + !if(n_crossings/=n_nodes) then + if(n_crossings4) write(*,fmt='(2x,"Kink is at ",f18.10)') rr(n_kink) @@ -921,16 +1037,30 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc if(n_kink == nmax) then if(iprint>4) write(*,fmt='(2x,"No kink found - adjusting lower bound")') e_lower = energy - energy = half*(e_lower+e_upper) + if(e_upper-e_lower>e_step) then + energy = energy + e_step + else + energy = half*(e_lower+e_upper) + end if cycle end if if(n_crossings /= n_nodes) then if ( n_crossings > n_nodes ) then e_upper = energy + if(e_upper-e_lower>e_step) then + energy = energy - e_step + else + energy = half * ( e_upper + e_lower ) + end if else e_lower = energy + if(e_upper-e_lower>e_step) then + energy = energy + e_step + else + energy = half * ( e_upper + e_lower ) + end if end if - energy = half * ( e_upper + e_lower ) + !energy = half * ( e_upper + e_lower ) if(iprint>4) write(*,fmt='(2x,"Nodes found: ",i3," but required: ",i3)') n_crossings, n_nodes cycle end if @@ -947,7 +1077,7 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc psi(n_kink:nmax) = psi(n_kink:nmax)*fac xin = psi(n_kink)*f(n_kink)- psi(n_kink+1)*f(n_kink+1) gin = psi(n_kink) - gsgin = psi(n_kink)*psi(n_kink)*drdi_squared(n_kink) + gsgin = psi(n_kink)*psi(n_kink)*drdi_squared(n_kink) ! Remember that psi is y in numerov - don't forget factor of root(r) ! Normalise norm = zero @@ -981,19 +1111,53 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc if(iprint>5) write(*,fmt='(2x,"Energies (low, mid, high): ",3f18.10)') e_lower,energy,e_upper if(iprint>4) write(*,fmt='(2x,"Energy shift : ",f18.10)') d_energy ! Alternate approach - cusp_psi = xin + xout - cusp_psi = cusp_psi + twelve*(one-f(n_kink))*gout - cusp_psi = cusp_psi*gout/(gsgin + gsgout) - d_energy = cusp_psi + !cusp_psi = xin + xout + !cusp_psi = cusp_psi + twelve*(one-f(n_kink))*gout + !cusp_psi = cusp_psi*gout/(gsgin + gsgout) + !d_energy = cusp_psi if(iprint>4) write(*,fmt='(2x,"Energy shift (alt): ",f18.10)') cusp_psi if(iprint>5) write(*,fmt='(2x,"Number of nodes: ",i4)') n_crossings + !! Integrate to kink in both directions - this is another estimate of the + !! energy change required but is rather approximate because of the method + !! used to calculate dpsi/dr + !ipsi_out = zero + !do i=1,n_kink + ! ipsi_out = ipsi_out + psi(i)*psi(i)*drdi_squared(i) + !end do + !ipsi_out = ipsi_out/(psi(n_kink)*psi(n_kink)) + !ipsi_in = zero + !do i=n_kink,nmax + ! ipsi_in = ipsi_in + psi(i)*psi(i)*drdi_squared(i) + !end do + !ipsi_in = ipsi_in/(psi(n_kink)*psi(n_kink)) + !!dy_L = (psi(n_kink)*sqrt(drdi(n_kink))/rr(n_kink)-psi(n_kink-1)*sqrt(drdi(n_kink-1))/rr(n_kink-1)) & + !! /(rr(n_kink)-rr(n_kink-1)) + !!dy_R = (psi(n_kink+1)*sqrt(drdi(n_kink+1))/rr(n_kink+1)-psi(n_kink)*sqrt(drdi(n_kink))/rr(n_kink)) & + !! /(rr(n_kink+1)-rr(n_kink)) + !dy_L = (psi(n_kink)*drdi(n_kink)-psi(n_kink-1)*drdi(n_kink-1)) & + ! /(rr(n_kink)-rr(n_kink-1)) + !dy_R = (psi(n_kink+1)*drdi(n_kink+1)-psi(n_kink)*drdi(n_kink)) & + ! /(rr(n_kink+1)-rr(n_kink)) + !d_energy = -(dy_L/psi(n_kink) - dy_R/psi(n_kink))/(ipsi_in + ipsi_out) + !write(*,*) 'New d_energy is ',d_energy + ! Write out psi here? if ( n_crossings /= n_nodes) then if ( n_crossings > n_nodes ) then e_upper = energy + if(e_upper-e_lower>e_step) then + energy = energy - e_step + else + energy = half * ( e_upper + e_lower ) + end if else e_lower = energy + if(e_upper-e_lower>e_step) then + energy = energy + e_step + else + energy = half * ( e_upper + e_lower ) + end if end if - energy = half * ( e_upper + e_lower ) + !energy = half * ( e_upper + e_lower ) cycle end if if(d_energy>zero) then @@ -1002,13 +1166,21 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc e_upper = energy end if if(energy+d_energye_lower) then - energy = energy + d_energy + if(abs(d_energy)zero) then + energy = energy + e_step + else + energy = energy - e_step + end if + end if else energy = half*(e_lower + e_upper) end if if(abs(d_energy)=100.AND.abs(d_energy)>tol) call cq_abort("Error: failed to find energy for n,l: ",en,ell) + if(loop>=n_loop.AND.abs(d_energy)>tol) call cq_abort("Error: failed to find energy for n,l: ",en,ell) if(iprint>2) write(*,fmt='(2x,"Final energy found: ",f11.6," Ha")') energy ! Rescale - remove factor of sqrt r do i=1,nmax @@ -1138,7 +1310,7 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes use datatypes use numbers - use mesh, ONLY: rr, nmesh, drdi, drdi_squared + use mesh, ONLY: rr, nmesh, drdi, drdi_squared, convert_r_to_i use pseudo_tm_info, ONLY: pseudo use GenComms, ONLY: cq_abort @@ -1155,12 +1327,17 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes real(double), allocatable, dimension(:) :: pot_vector, psi_h, s, integrand real(double), allocatable, dimension(:,:) :: pot_matrix, psi_inh - allocate(pot_matrix(local_and_vkb%n_proj(ell),local_and_vkb%n_proj(ell)),pot_vector(local_and_vkb%n_proj(ell))) - pot_matrix = zero - pot_vector = zero - allocate(psi_h(nmesh),psi_inh(nmesh,local_and_vkb%n_proj(ell))) - psi_h = zero - psi_inh = zero + !if(local_and_vkb%n_proj(ell)>0) then + allocate(pot_matrix(local_and_vkb%n_proj(ell),local_and_vkb%n_proj(ell)),pot_vector(local_and_vkb%n_proj(ell))) + pot_matrix = zero + pot_vector = zero + allocate(psi_h(nmesh),psi_inh(nmesh,local_and_vkb%n_proj(ell))) + psi_h = zero + psi_inh = zero + !else + ! allocate(psi_h(nmesh)) + ! psi_h = zero + !end if if(ell == 0) then nproj_acc = 0 else @@ -1169,6 +1346,7 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes ! Homogeneous - standard numerov - but only to projector radius psi_h = zero n_kink = local_and_vkb%ngrid_vkb + if(n_kink<5) call convert_r_to_i(two,n_kink) if(iprint>5) write(*,fmt='("In integrate_vkb, outer limit is ",f18.10)') rr(n_kink) allocate(s(n_kink),integrand(n_kink)) s = zero @@ -1210,10 +1388,14 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes end do !write(*,*) '# Pot mat and vec: ',pot_matrix, pot_vector ! Invert matrix - call dgesv(local_and_vkb%n_proj(ell), 1, pot_matrix, local_and_vkb%n_proj(ell), ipiv, & - pot_vector, local_and_vkb%n_proj(ell), info) - if(info/=0) call cq_abort("Error from dgesv called in integrate_vkb_outward: ",info) - if(iprint>6) write(*,fmt='("In integrate_vkb, coefficients are ",3f18.10)') pot_vector + if(local_and_vkb%n_proj(ell)>0) then + call dgesv(local_and_vkb%n_proj(ell), 1, pot_matrix, local_and_vkb%n_proj(ell), ipiv, & + pot_vector, local_and_vkb%n_proj(ell), info) + if(info/=0) call cq_abort("Error from dgesv called in integrate_vkb_outward: ",info) + if(iprint>6) write(*,fmt='("In integrate_vkb, coefficients are ",3f18.10)') pot_vector + else + pot_vector = zero + end if ! Construct total outward wavefunction psi(1:n_kink) = psi_h(1:n_kink) do i_proj=1,local_and_vkb%n_proj(ell) @@ -1225,7 +1407,11 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes do i=2,n_kink if(rr(i)>half.AND.psi(i)*psi(i-1)0) then + deallocate(pot_matrix, pot_vector, s, psi_h, psi_inh, integrand) + !else + ! deallocate(s, psi_h, integrand) + !end if end subroutine integrate_vkb_outwards subroutine find_polarisation(i_species,en,ell,Rc,psi_l,psi_pol,energy,vha,vxc,pf_sign) diff --git a/tools/BasisGeneration/write_module.f90 b/tools/BasisGeneration/write_module.f90 index 5fbab8204..31537f744 100644 --- a/tools/BasisGeneration/write_module.f90 +++ b/tools/BasisGeneration/write_module.f90 @@ -14,6 +14,7 @@ subroutine write_header(i_species) use periodic_table, ONLY: atomic_mass, pte use radial_xc, ONLY: flag_functional_type, functional_lda_pz81, functional_gga_pbe96, functional_description use datestamp, ONLY: datestr, commentver + use read, ONLY: ps_format, hgh, oncvpsp implicit none @@ -39,15 +40,21 @@ subroutine write_header(i_species) today(1:4), today(5:6), today(7:8), the_time(1:2), the_time(3:4) write(lun,fmt='("")') write(lun,fmt='("")') - if(hamann_version>0) then - ma = (hamann_version/100) - hamann_version = hamann_version - ma*100 - mi = (hamann_version/10) - hamann_version = hamann_version - mi*10 - po = hamann_version - write(lun,fmt='(2x,"Hamann code version : v",i1,".",i1,".",i1)') ma, mi, po - endif - write(lun,fmt='(2x,"Hamann input file name: ",a," (appended at end of file)")') trim(pseudo(i_species)%filename) + if(ps_format==oncvpsp) then + write(lun,fmt='(2x,"Pseudopotential type : ONCVPSP")') + if(hamann_version>0) then + ma = (hamann_version/100) + hamann_version = hamann_version - ma*100 + mi = (hamann_version/10) + hamann_version = hamann_version - mi*10 + po = hamann_version + write(lun,fmt='(2x,"Hamann code version : v",i1,".",i1,".",i1)') ma, mi, po + endif + write(lun,fmt='(2x,"Hamann input file name: ",a," (appended at end of file)")') trim(pseudo(i_species)%filename) + else if(ps_format==hgh) then + write(lun,fmt='(2x,"Pseudopotential type : HGH")') + write(lun,fmt='(2x,"HGH input file name : ",a," (appended at end of file)")') trim(pseudo(i_species)%filename) + end if write(lun,fmt='(2x,"Core radii (bohr) :")',advance='no') do ell=0,pseudo(i_species)%lmax write(lun,fmt='(x,"l=",i1,f6.3)',advance='no') ell,local_and_vkb%core_radius(ell) diff --git a/tools/PostProcessing/Makefile b/tools/PostProcessing/Makefile index f3330ddaf..a28066863 100644 --- a/tools/PostProcessing/Makefile +++ b/tools/PostProcessing/Makefile @@ -1,7 +1,24 @@ TARGET = PostProcessCQ default: $(TARGET) .SUFFIXES: .f90 -include system.make +#Include system-dependent variables +ifneq ($(SYSTEM),) +$(info System is $(SYSTEM)) +SYSTEM_PATH = ../../src/system/system.$(SYSTEM).make +else +SYSTEM_PATH=../../src/system/system.make +endif +ifneq ("$(wildcard $(SYSTEM_PATH))","") +$(info Building using system file $(SYSTEM_PATH)) +include $(SYSTEM_PATH) +else +$(info Cannot find system file $(SYSTEM_PATH). Please make one,) +$(info using system/system.example.make as an example, or choose) +$(info an existing file from the system directory using make SYSTEM=label) +$(info to select system/system.label.make) +$(error Compilation aborted.) +endif + COMMENT = verstr.f90 ECHOSTR = @echo diff --git a/tools/PostProcessing/process_module.f90 b/tools/PostProcessing/process_module.f90 index fbdc6c3d2..17fdb09e6 100644 --- a/tools/PostProcessing/process_module.f90 +++ b/tools/PostProcessing/process_module.f90 @@ -458,7 +458,7 @@ subroutine process_pdos ! Local variables integer :: i_band, i_kp, i_spin, n_DOS_wid, n_band, n_min, n_max, i, i_atom,max_nsf, i_spec, & - i_l, nzeta, sf_offset, max_l, norbs, i_m, i_band_c + i_l, nzeta, sf_offset, max_l, norbs, i_m, i_band_c, i_z real(double) :: Ebin, dE_DOS, a, pf_DOS, spin_fac, coeff, check_electrons real(double), dimension(:,:,:), allocatable :: pDOS real(double), dimension(:,:,:,:), allocatable :: pDOS_l @@ -554,24 +554,23 @@ subroutine process_pdos do i_atom = 1, n_atoms_pDOS i_spec = species_glob(pDOS_atom_index(i_atom)) if(flag_l_resolved .and. flag_lm_resolved) then - sf_offset = 0 + sf_offset = 1 do i_l = 0, pao(i_spec)%greatest_angmom nzeta = pao(i_spec)%angmom(i_l)%n_zeta_in_angmom - norbs = nzeta - do i_m = -i_l,i_l - coeff = zdotc(norbs, evec_coeff(sf_offset+1:sf_offset+norbs,pDOS_atom_index(i_atom), & - i_band_c,i_kp,i_spin),1, & - scaled_evec_coeff(sf_offset+1:sf_offset+norbs,pDOS_atom_index(i_atom), & - i_band_c,i_kp,i_spin),1) - pDOS_lm(i_m,i_l,i_atom,i,i_spin) = & - pDOS_lm(i_m,i_l,i_atom,i,i_spin) + & - wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff - pDOS(i_atom,i,i_spin) = pDOS(i_atom,i,i_spin) + & - wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff - total_electrons_l(i_l,i_atom, i_spin) = & - total_electrons_l(i_l,i_atom, i_spin) + & - occ(i_band,i_kp)*wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff - sf_offset = sf_offset + norbs + do i_z = 1, nzeta + do i_m = -i_l,i_l + coeff = conjg(evec_coeff(sf_offset,pDOS_atom_index(i_atom), i_band_c,i_kp,i_spin)) * & + scaled_evec_coeff(sf_offset,pDOS_atom_index(i_atom), i_band_c,i_kp,i_spin) + pDOS_lm(i_m,i_l,i_atom,i,i_spin) = & + pDOS_lm(i_m,i_l,i_atom,i,i_spin) + & + wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff + pDOS(i_atom,i,i_spin) = pDOS(i_atom,i,i_spin) + & + wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff + total_electrons_l(i_l,i_atom, i_spin) = & + total_electrons_l(i_l,i_atom, i_spin) + & + occ(i_band,i_kp)*wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff + sf_offset = sf_offset + 1 + end do end do end do else if(flag_l_resolved) then