diff --git a/doc/data-conv.md b/doc/data-conv.md new file mode 100644 index 0000000000..1dd1f5a2cb --- /dev/null +++ b/doc/data-conv.md @@ -0,0 +1,41 @@ +# Data + + +In this example we will convert the DFT labeled data stored in VASP `OUTCAR` format into the data format used by DeePMD-kit. The example `OUTCAR` can be found in the directory. +```bash +$deepmd_source_dir/examples/data_conv +``` + + +## Definition + +The DeePMD-kit organize data in **`systems`**. Each `system` is composed by a number of **`frames`**. One may roughly view a `frame` as a snap short on an MD trajectory, but it does not necessary come from an MD simulation. A `frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the `frames` in one `system` share the same number of atoms with the same type. + + + +## Data conversion + +It is conveninent to use [dpdata](https://github.com/deepmodeling/dpdata) to convert data generated by DFT packages to the data format used by DeePMD-kit. + +To install one can execute +```bash +pip install dpdata +``` + +An example of converting data [VASP](https://www.vasp.at/) data in `OUTCAR` format to DeePMD-kit data can be found at +``` +$deepmd_source_dir/examples/data_conv +``` + +Switch to that directory, then one can convert data by using the following python script +```python +import dpdata +dsys = dpdata.LabeledSystem('OUTCAR') +dsys.to('deepmd/npy', 'deepmd_data', set_size = dsys.get_nframes()) +``` + +`get_nframes()` method gets the number of frames in the `OUTCAR`, and the argument `set_size` enforces that the set size is equal to the number of frames in the system, viz. only one `set` is created in the `system`. + +The data in DeePMD-kit format is stored in the folder `deepmd_data`. + +A list of all [supported data format](https://github.com/deepmodeling/dpdata#load-data) and more nice features of `dpdata` can be found at the [official website](https://github.com/deepmodeling/dpdata). diff --git a/doc/train-hybrid.md b/doc/train-hybrid.md new file mode 100644 index 0000000000..8c2097caa8 --- /dev/null +++ b/doc/train-hybrid.md @@ -0,0 +1,25 @@ +# Train a Deep Potential model using descriptor `"hybrid"` + +This descriptor hybridize multiple descriptors to form a new descriptor. For example we have a list of descriptor denoted by D_1, D_2, ..., D_N, the hybrid descriptor this the concatenation of the list, i.e. D = (D_1, D_2, ..., D_N). + +To use the descriptor in DeePMD-kit, one firstly set the `type` to `"hybrid"`, then provide the definitions of the descriptors by the items in the `list`, +```json= + "descriptor" :{ + "type": "hybrid", + "list" : [ + { + "type" : "se_e2_a", + ... + }, + { + "type" : "se_e2_r", + ... + } + ] + }, +``` + +A complete training input script of this example can be found in the directory +```bash +$deepmd_source_dir/examples/water/hybrid/input.json +``` diff --git a/doc/train-se-e2-a.md b/doc/train-se-e2-a.md new file mode 100644 index 0000000000..03bf33295d --- /dev/null +++ b/doc/train-se-e2-a.md @@ -0,0 +1,223 @@ +# Train a Deep Potential model using descriptor `"se_e2_a"` + +The notation of `se_e2_a` is short for the Deep Potential Smooth Edition (DeepPot-SE) constructed from all information (both angular and radial) of atomic configurations. The `e2` stands for the embedding with two-atoms information. This descriptor was described in detail in [the DeepPot-SE paper](https://arxiv.org/abs/1805.09003). + +In this example we will train a DeepPot-SE model for a water system. A complete training input script of this example can be find in the directory. +```bash +$deepmd_source_dir/examples/water/se_e2_a/input.json +``` +With the training input script, data (please read the [warning](#warning)) are also provided in the example directory. One may train the model with the DeePMD-kit from the directory. + +The contents of the example: +- [The training input](#the-training-input-script) +- [Train a Deep Potential model](#train-a-deep-potential-model) +- [Warning](#warning) + +## The training input script + +A working training script using descriptor `se_e2_a` is provided as `input.json` in the same directory as this README. + +The `input.json` is divided in several sections, `model`, `learning_rate`, `loss` and `training`. + +For more information, one can find the [a full documentation](https://deepmd.readthedocs.io/en/master/train-input.html) on the training input script. + +### Model +The `model` defines how the model is constructed, for example +```json= + "model": { + "type_map": ["O", "H"], + "descriptor" :{ + ... + }, + "fitting_net" : { + ... + } + } +``` +We are looking for a model for water, so we have two types of atoms. The atom types are recorded as integers. In this example, we denote `0` for oxygen and `1` for hydrogen. A mapping from the atom type to their names is provided by `type_map`. + +The model has two subsections `descritpor` and `fitting_net`, which defines the descriptor and the fitting net, respectively. The `type_map` is optional, which provides the element names (but not necessarily to be the element name) of the corresponding atom types. + +#### Descriptor +The construction of the descriptor is given by section `descriptor`. An example of the descriptor is provided as follows +```json= + "descriptor" :{ + "type": "se_e2_a", + "rcut_smth": 0.50, + "rcut": 6.00, + "sel": [46, 92], + "neuron": [25, 50, 100], + "axis_neuron": 16, + "resnet_dt": false, + "seed": 1 + } +``` +* The `type` of the descriptor is set to `"se_e2_a"`. +* `rcut` is the cut-off radius for neighbor searching, and the `rcut_smth` gives where the smoothing starts. +* `sel` gives the maximum possible number of neighbors in the cut-off radius. It is a list, the length of which is the same as the number of atom types in the system, and `sel[i]` denote the maximum possible number of neighbors with type `i`. +* The `neuron` specifies the size of the embedding net. From left to right the members denote the sizes of each hidden layer from input end to the output end, respectively. If the outer layer is of twice size as the inner layer, then the inner layer is copied and concatenated, then a [ResNet architecture](https://arxiv.org/abs/1512.03385) is built between them. +* The `axis_neuron` specifies the size of submatrix of the embedding matrix, the axis matrix as explained in the [DeepPot-SE paper](https://arxiv.org/abs/1805.09003) +* If the option `resnet_dt` is set `true`, then a timestep is used in the ResNet. +* `seed` gives the random seed that is used to generate random numbers when initializing the model parameters. + + +#### Fitting +The construction of the fitting net is give by section `fitting_net` +```json= + "fitting_net" : { + "neuron": [240, 240, 240], + "resnet_dt": true, + "seed": 1 + }, +``` +* `neuron` specifies the size of the fitting net. If two neighboring layers are of the same size, then a [ResNet architecture](https://arxiv.org/abs/1512.03385) is built between them. +* If the option `resnet_dt` is set `true`, then a timestep is used in the ResNet. +* `seed` gives the random seed that is used to generate random numbers when initializing the model parameters. + +### Learning rate + +The `learning_rate` section in `input.json` is given as follows +```json= + "learning_rate" :{ + "type": "exp", + "start_lr": 0.001, + "stop_lr": 3.51e-8, + "decay_steps": 5000, + "_comment": "that's all" + } +``` +* `start_lr` gives the learning rate at the beginning of the training. +* `stop_lr` gives the learning rate at the end of the training. It should be small enough to ensure that the network parameters satisfactorily converge. +* During the training, the learning rate decays exponentially from `start_lr` to `stop_lr` following the formula. + ``` + lr(t) = start_lr * decay_rate ^ ( t / decay_steps ) + ``` + where `t` is the training step. +        +### Loss + +The loss function of DeePMD-kit is given by +``` +loss = pref_e * loss_e + pref_f * loss_f + pref_v * loss_v +``` +where `loss_e`, `loss_f` and `loss_v` denote the loss in energy, force and virial, respectively. `pref_e`, `pref_f` and `pref_v` give the prefactors of the energy, force and virial losses. The prefectors may not be a constant, rather it changes linearly with the learning rate. Taking the force prefactor for example, at training step `t`, it is given by +```math +pref_f(t) = start_pref_f * ( lr(t) / start_lr ) + limit_pref_f * ( 1 - lr(t) / start_lr ) +``` +where `lr(t)` denotes the learning rate at step `t`. `start_pref_f` and `limit_pref_f` specifies the `pref_f` at the start of the training and at the limit of `t -> inf`. + +The `loss` section in the `input.json` is +```json= + "loss" : { + "start_pref_e": 0.02, + "limit_pref_e": 1, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0, + "limit_pref_v": 0 + } +``` +The options `start_pref_e`, `limit_pref_e`, `start_pref_f`, `limit_pref_f`, `start_pref_v` and `limit_pref_v` determine the start and limit prefactors of energy, force and virial, respectively. + +If one does not want to train with virial, then he/she may set the virial prefactors `start_pref_v` and `limit_pref_v` to 0. +    +### Training parameters + +Other training parameters are given in the `training` section. +```json= + "training": { + "training_data": { + "systems": ["../data_water/data_0/", "../data_water/data_1/", "../data_water/data_2/"], + "batch_size": "auto" + }, + "validation_data":{ + "systems": ["../data_water/data_3"], + "batch_size": 1, + "numb_btch": 3 + }, + + "numb_step": 1000000, + "seed": 1, + "disp_file": "lcurve.out", + "disp_freq": 100, + "save_freq": 1000 + } +``` +The sections `"training_data"` and `"validation_data"` give the training dataset and validation dataset, respectively. Taking the training dataset for example, the keys are explained below: +* `systems` provide paths of the training data systems. DeePMD-kit allows you to provide multiple systems. This key can be a `list` or a `str`. + * `list`: `systems` gives the training data systems. + * `str`: `systems` should be a valid path. DeePMD-kit will recursively search all data systems in this path. +* At each training step, DeePMD-kit randomly pick `batch_size` frame(s) from one of the systems. The probability of using a system is by default in proportion to the number of batches in the system. More optional are available for automatically determining the probability of using systems. One can set the key `auto_prob` to + * `"prob_uniform"` all systems are used with the same probability. + * `"prob_sys_size"` the probability of using a system is in proportional to its size (number of frames). + * `"prob_sys_size; sidx_0:eidx_0:w_0; sidx_1:eidx_1:w_1;..."` the `list` of systems are divided into blocks. The block `i` has systems ranging from `sidx_i` to `eidx_i`. The probability of using a system from block `i` is in proportional to `w_i`. Within one block, the probability of using a system is in proportional to its size. +* An example of using `"auto_prob"` is given as below. The probability of using `systems[2]` is 0.4, and the sum of the probabilities of using `systems[0]` and `systems[1]` is 0.6. If the number of frames in `systems[1]` is twice as `system[0]`, then the probability of using `system[1]` is 0.4 and that of `system[0]` is 0.2. +```json= + "training_data": { + "systems": ["../data_water/data_0/", "../data_water/data_1/", "../data_water/data_2/"], + "auto_prob": "prob_sys_size; 0:2:0.6; 2:3:0.4", + "batch_size": "auto" + } +``` +* The probability of using systems can also be specified explicitly with key `"sys_prob"` that is a list having the length of the number of systems. For example +```json= + "training_data": { + "systems": ["../data_water/data_0/", "../data_water/data_1/", "../data_water/data_2/"], + "sys_prob": [0.5, 0.3, 0.2], + "batch_size": "auto:32" + } +``` +* The key `batch_size` specifies the number of frames used to train or validate the model in a training step. It can be set to + * `list`: the length of which is the same as the `systems`. The batch size of each system is given by the elements of the list. + * `int`: all systems use the same batch size. + * `"auto"`: the same as `"auto:32"`, see `"auto:N"` + * `"auto:N"`: automatically determines the batch size so that the `batch_size` times the number of atoms in the system is no less than `N`. +* The key `numb_batch` in `validate_data` gives the number of batches of model validation. Note that the batches may not be from the same system + +Other keys in the `training` section are explained below: +* `numb_step` The number of training steps. +* `seed` The random seed for getting frames from the training data set. +* `disp_file` The file for printing learning curve. +* `disp_freq` The frequency of printing learning curve. Set in the unit of training steps +* `save_freq` The frequency of saving check point. + + +## Train a Deep Potential model +When the input script is prepared, one may start training by +```bash= +dp train input.json +``` +By default, the verbosity level of the DeePMD-kit is `INFO`, one may see a lot of important information on the code and environment showing on the screen. Among them two pieces of information regarding data systems worth special notice. +```bash= +DEEPMD INFO ---Summary of DataSystem: training ----------------------------------------------- +DEEPMD INFO found 3 system(s): +DEEPMD INFO system natoms bch_sz n_bch prob pbc +DEEPMD INFO ../data_water/data_0/ 192 1 80 0.250 T +DEEPMD INFO ../data_water/data_1/ 192 1 160 0.500 T +DEEPMD INFO ../data_water/data_2/ 192 1 80 0.250 T +DEEPMD INFO -------------------------------------------------------------------------------------- +DEEPMD INFO ---Summary of DataSystem: validation ----------------------------------------------- +DEEPMD INFO found 1 system(s): +DEEPMD INFO system natoms bch_sz n_bch prob pbc +DEEPMD INFO ../data_water/data_3 192 1 80 1.000 T +DEEPMD INFO -------------------------------------------------------------------------------------- +``` +The DeePMD-kit prints detailed informaiton on the training and validation data sets. The data sets are defined by `"training_data"` and `"validation_data"` defined in the `"training"` section of the input script. The training data set is composed by three data systems, while the validation data set is composed by one data system. The number of atoms, batch size, number of batches in the system and the probability of using the system are all shown on the screen. The last column presents if the periodic boundary condition is assumed for the system. + +During the training, the error of the model is tested every `disp_freq` training steps with the batch used to train the model and with `numb_btch` batches from the validating data. The training error and validation error are printed correspondingly in the file `disp_file`. The batch size can be set in the input script by the key `batch_size` in the corresponding sections for training and validation data set. An example of the output +```bash= +# step rmse_val rmse_trn rmse_e_val rmse_e_trn rmse_f_val rmse_f_trn lr + 0 3.33e+01 3.41e+01 1.03e+01 1.03e+01 8.39e-01 8.72e-01 1.0e-03 + 100 2.57e+01 2.56e+01 1.87e+00 1.88e+00 8.03e-01 8.02e-01 1.0e-03 + 200 2.45e+01 2.56e+01 2.26e-01 2.21e-01 7.73e-01 8.10e-01 1.0e-03 + 300 1.62e+01 1.66e+01 5.01e-02 4.46e-02 5.11e-01 5.26e-01 1.0e-03 + 400 1.36e+01 1.32e+01 1.07e-02 2.07e-03 4.29e-01 4.19e-01 1.0e-03 + 500 1.07e+01 1.05e+01 2.45e-03 4.11e-03 3.38e-01 3.31e-01 1.0e-03 +``` +The file contains 8 columns, form right to left, are the training step, the validation loss, training loss, root mean square (RMS) validation error of energy, RMS training error of energy, RMS validation error of force, RMS training error of force and the learning rate. The RMS error (RMSE) of the energy is normalized by number of atoms in the system. + +## Warning +It is warned that the example water data (in folder `examples/water/data`) is of very limited amount, is provided only for testing purpose, and should not be used to train a productive model. + + + diff --git a/doc/train-se-e2-r.md b/doc/train-se-e2-r.md new file mode 100644 index 0000000000..af456f1eaf --- /dev/null +++ b/doc/train-se-e2-r.md @@ -0,0 +1,23 @@ +# Train a Deep Potential model using descriptor `"se_e2_r"` + +The notation of `se_e2_r` is short for the Deep Potential Smooth Edition (DeepPot-SE) constructed from the radial information of atomic configurations. The `e2` stands for the embedding with two-atom information. + +A complete training input script of this example can be found in the directory +```bash +$deepmd_source_dir/examples/water/se_e2_r/input.json +``` + +The training input script is very similar to that of [`se_e2_a`](train-se-e2-a.md#the-training-input-script). The only difference lies in the `descriptor` section +```json= + "descriptor": { + "type": "se_e2_r", + "sel": [46, 92], + "rcut_smth": 0.50, + "rcut": 6.00, + "neuron": [5, 10, 20], + "resnet_dt": false, + "seed": 1, + "_comment": " that's all" + }, +``` +The type of the descriptor is set by the key `"type"`. diff --git a/doc/train-se-e3.md b/doc/train-se-e3.md new file mode 100644 index 0000000000..e854c34231 --- /dev/null +++ b/doc/train-se-e3.md @@ -0,0 +1,23 @@ +# Train a Deep Potential model using descriptor `"se_e3"` + +The notation of `se_e3` is short for the Deep Potential Smooth Edition (DeepPot-SE) constructed from all information (both angular and radial) of atomic configurations. The embedding takes angles between two neighboring atoms as input (denoted by `e3`). + +A complete training input script of this example can be found in the directory +```bash +$deepmd_source_dir/examples/water/se_e3/input.json +``` + +The training input script is very similar to that of [`se_e2_a`](train-se-e2-a.md#the-training-input-script). The only difference lies in the `descriptor` section +```json= + "descriptor": { + "type": "se_e3", + "sel": [40, 80], + "rcut_smth": 0.50, + "rcut": 6.00, + "neuron": [2, 4, 8], + "resnet_dt": false, + "seed": 1, + "_comment": " that's all" + }, +``` +The type of the descriptor is set by the key `"type"`. diff --git a/doc/use-deepmd-kit.md b/doc/use-deepmd-kit.md index e456137578..4f77972127 100644 --- a/doc/use-deepmd-kit.md +++ b/doc/use-deepmd-kit.md @@ -1,8 +1,6 @@ - [Use DeePMD-kit](#use-deepmd-kit) - [Prepare data](#prepare-data) - [Train a model](#train-a-model) - - [The DeePMD model](#the-deepmd-model) - - [The DeepPot-SE model](#the-deeppot-se-model) - [Freeze a model](#freeze-a-model) - [Test a model](#test-a-model) - [Compress a model](#compress-a-model) @@ -50,6 +48,13 @@ $ cat type.raw 0 1 ``` +Sometimes one needs to map the integer types to atom name. The mapping can be given by the file `type_map.raw`. For example +```bash +$ cat type_map.raw +O H +``` +The type `0` is named by `"O"` and the type `1` is named by `"H"`. + The second format is the data sets of `numpy` binary data that are directly used by the training program. User can use the script `$deepmd_source_dir/data/raw/raw_to_set.sh` to convert the prepared raw files to data sets. For example, if we have a raw file that contains 6000 frames, ```bash $ ls @@ -64,135 +69,40 @@ making set 2 ... $ ls box.raw coord.raw energy.raw force.raw set.000 set.001 set.002 type.raw virial.raw ``` -It generates three sets `set.000`, `set.001` and `set.002`, with each set contains 2000 frames. The last set (`set.002`) is used as testing set, while the rest sets (`set.000` and `set.001`) are used as training sets. One do not need to take care of the binary data files in each of the `set.*` directories. The path containing `set.*` and `type.raw` is called a *system*. - -## Train a model +It generates three sets `set.000`, `set.001` and `set.002`, with each set contains 2000 frames. One do not need to take care of the binary data files in each of the `set.*` directories. The path containing `set.*` and `type.raw` is called a *system*. -### Write the input script +### Data preparation with dpdata -The method of training is explained in our [DeePMD][2] and [DeepPot-SE][3] papers. With the source code we provide a small training dataset taken from 400 frames generated by NVT ab-initio water MD trajectory with 300 frames for training and 100 for testing. [An example training parameter file](./examples/water/train/water_se_a.json) is provided. One can try with the training by -```bash -$ cd $deepmd_source_dir/examples/water/train/ -$ dp train water_se_a.json -``` -where `water_se_a.json` is the `json` format parameter file that controls the training. It is also possible to use `yaml` format file with the same keys as json (see `water_se_a.yaml` example). You can use script `json2yaml.py` in `data/json/` dir to convert your json files to yaml. The components of the `water.json` contains four parts, `model`, `learning_rate`, `loss` and `training`. +One can use the a convenient tool `dpdata` to convert data directly from the output of first priciple packages to the DeePMD-kit format. One may follow the [example](data-conv.md) of using `dpdata` to find out how to use it. -The `model` section specify how the deep potential model is built. An example of the smooth-edition is provided as follows -```json - "model": { - "type_map": ["O", "H"], - "descriptor" :{ - "type": "se_a", - "rcut_smth": 5.80, - "rcut": 6.00, - "sel": [46, 92], - "neuron": [25, 50, 100], - "axis_neuron": 16, - "resnet_dt": false, - "seed": 1, - "_comment": " that's all" - }, - "fitting_net" : { - "neuron": [240, 240, 240], - "resnet_dt": true, - "seed": 1, - "_comment": " that's all" - }, - "_comment": " that's all" - } -``` -The **`type_map`** is optional, which provide the element names (but not restricted to) for corresponding atom types. - -The construction of the descriptor is given by option **`descriptor`**. The **`type`** of the descriptor is set to `"se_a"`, which means smooth-edition, angular infomation. The **`rcut`** is the cut-off radius for neighbor searching, and the **`rcut_smth`** gives where the smoothing starts. **`sel`** gives the maximum possible number of neighbors in the cut-off radius. It is a list, the length of which is the same as the number of atom types in the system, and `sel[i]` denote the maximum possible number of neighbors with type `i`. The **`neuron`** specifies the size of the embedding net. From left to right the members denote the sizes of each hidden layers from input end to the output end, respectively. The **`axis_neuron`** specifies the size of submatrix of the embedding matrix, the axis matrix as explained in the [DeepPot-SE paper][3]. If the outer layer is of twice size as the inner layer, then the inner layer is copied and concatenated, then a [ResNet architecture](https://arxiv.org/abs/1512.03385) is build between them. If the option **`resnet_dt`** is set `true`, then a timestep is used in the ResNet. **`seed`** gives the random seed that is used to generate random numbers when initializing the model parameters. - -The construction of the fitting net is give by **`fitting_net`**. The key **`neuron`** specifies the size of the fitting net. If two neighboring layers are of the same size, then a [ResNet architecture](https://arxiv.org/abs/1512.03385) is build between them. If the option **`resnet_dt`** is set `true`, then a timestep is used in the ResNet. **`seed`** gives the random seed that is used to generate random numbers when initializing the model parameters. +## Train a model -An example of the `learning_rate` is given as follows -```json - "learning_rate" :{ - "type": "exp", - "start_lr": 0.005, - "decay_steps": 5000, - "decay_rate": 0.95, - "_comment": "that's all" - } -``` -The option **`start_lr`**, **`decay_rate`** and **`decay_steps`** specify how the learning rate changes. For example, the `t`th batch will be trained with learning rate: -```math -lr(t) = start_lr * decay_rate ^ ( t / decay_steps ) -``` +### Write the input script -An example of the `loss` is -```json - "loss" : { - "start_pref_e": 0.02, - "limit_pref_e": 1, - "start_pref_f": 1000, - "limit_pref_f": 1, - "start_pref_v": 0, - "limit_pref_v": 0, - "_comment": " that's all" - } -``` -The options **`start_pref_e`**, **`limit_pref_e`**, **`start_pref_f`**, **`limit_pref_f`**, **`start_pref_v`** and **`limit_pref_v`** determine how the prefactors of energy error, force error and virial error changes in the loss function (see the appendix of the [DeePMD paper][2] for details). Taking the prefactor of force error for example, the prefactor at batch `t` is -```math -w_f(t) = start_pref_f * ( lr(t) / start_lr ) + limit_pref_f * ( 1 - lr(t) / start_lr ) -``` -Since we do not have virial data, the virial prefactors `start_pref_v` and `limit_pref_v` are set to 0. +A model has two parts, a descriptor that maps atomic configuration to a set of symmetry invariant features, and a fitting net that takes descriptor as input and predicts the atomic contribution to the target physical property. -An example of `training` is -```json - "training" : { - "systems": ["../data1/", "../data2/"], - "set_prefix": "set", - "stop_batch": 1000000, - "_comment": " batch_size can be supplied with, e.g. 1, or auto (string) or [10, 20]", - "batch_size": 1, - - "seed": 1, - - "_comment": " display and restart", - "_comment": " frequencies counted in batch", - "disp_file": "lcurve.out", - "disp_freq": 100, - "_comment": " numb_test can be supplied with, e.g. 1, or XX% (string) or [10, 20]", - "numb_test": 10, - "save_freq": 1000, - "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", - "disp_training":true, - "time_training":true, - "profiling": false, - "profiling_file":"timeline.json", - "_comment": "that's all" - } -``` -The option **`systems`** provide location of the systems (path to `set.*` and `type.raw`). It is a vector, thus DeePMD-kit allows you to provide multiple systems. DeePMD-kit will train the model with the systems in the vector one by one in a cyclic manner. **It is warned that the example water data (in folder `examples/data/water`) is of very limited amount, is provided only for testing purpose, and should not be used to train a productive model.** +DeePMD-kit implements the following descriptors: +1. [`se_e2_a`](train-se-e2-a.md#descriptor): DeepPot-SE constructed from all information (both angular and radial) of atomic configurations. The embedding takes the distance between atoms as input. +2. [`se_e2_r`](train-se-e2-r.md): DeepPot-SE constructed from radial information of atomic configurations. The embedding takes the distance between atoms as input. +3. [`se_e3`](train-se-e3.md): DeepPot-SE constructed from all information (both angular and radial) of atomic configurations. The embedding takes angles between two neighboring atoms as input. +4. `loc_frame`: Defines a local frame at each atom, and the compute the descriptor as local coordinates under this frame. +5. [`hybrid`](train-hybrid.md): Concate a list of descriptors to form a new descriptor. -The option **`batch_size`** specifies the number of frames in each batch. It can be set to `"auto"` to enable a automatic batch size or it can be input as a list setting batch size individually for each system. -The option **`stop_batch`** specifies the total number of batches will be used in the training. +The fitting of the following physical properties are supported +1. [`ener`](train-se-e2-a.md#fitting) Fitting the energy of the system. The force (derivative with atom positions) and the virial (derivative with the box tensor) can also be trained. See [the example](train-se-e2-a.md#loss). +2. `dipole` The dipole moment. +3. `polar` The polarizability. -The option **`numb_test`** specifies the number of tests that will be used for each system. If it is an integer each system will be tested with the same number of tests. It can be set to percentage `"XX%"` to use XX% of frames of each system for its testing or it can be input as a list setting numer of tests individually for each system (the order should correspond to ordering of the systems key in json). ### Training The training can be invoked by ```bash -$ dp train water_se_a.json -``` - -During the training, the error of the model is tested every **`disp_freq`** batches with **`numb_test`** frames from the last set in the **`systems`** directory on the fly, and the results are output to **`disp_file`**. A typical `disp_file` looks like -```bash -# batch l2_tst l2_trn l2_e_tst l2_e_trn l2_f_tst l2_f_trn lr - 0 2.67e+01 2.57e+01 2.21e-01 2.22e-01 8.44e-01 8.12e-01 1.0e-03 - 100 6.14e+00 5.40e+00 3.01e-01 2.99e-01 1.93e-01 1.70e-01 1.0e-03 - 200 5.02e+00 4.49e+00 1.53e-01 1.53e-01 1.58e-01 1.42e-01 1.0e-03 - 300 4.36e+00 3.71e+00 7.32e-02 7.27e-02 1.38e-01 1.17e-01 1.0e-03 - 400 4.04e+00 3.29e+00 3.16e-02 3.22e-02 1.28e-01 1.04e-01 1.0e-03 +$ dp train input.json ``` -The first column displays the number of batches. The second and third columns display the loss function evaluated by `numb_test` frames randomly chosen from the test set and that evaluated by the current training batch, respectively. The fourth and fifth columns display the RMS energy error (normalized by number of atoms) evaluated by `numb_test` frames randomly chosen from the test set and that evaluated by the current training batch, respectively. The sixth and seventh columns display the RMS force error (component-wise) evaluated by `numb_test` frames randomly chosen from the test set and that evaluated by the current training batch, respectively. The last column displays the current learning rate. +where `input.json` is the name of the input script. See [the example](train-se-e2-a.md#train-a-deep-potential-model) for more details. -Checkpoints will be written to files with prefix **`save_ckpt`** every **`save_freq`** batches. If **`restart`** is set to `true`, then the training will start from the checkpoint named **`load_ckpt`**, rather than from scratch. +During the training, checkpoints will be written to files with prefix `save_ckpt` every `save_freq` training steps. Several command line options can be passed to `dp train`, which can be checked with ```bash @@ -209,9 +119,8 @@ optional arguments: Initialize a model by the provided checkpoint --restart RESTART Restart the training from the provided checkpoint ``` -The keys `intra_op_parallelism_threads` and `inter_op_parallelism_threads` are Tensorflow configurations for multithreading, which are explained [here](https://www.tensorflow.org/performance/performance_guide#optimizing_for_cpu). Skipping `-t` and `OMP_NUM_THREADS` leads to the default setting of these keys in the Tensorflow. -**`--init-model model.ckpt`**, for example, initializes the model training with an existing model that is stored in the checkpoint `model.ckpt`, the network architectures should match. +**`--init-model model.ckpt`**, initializes the model training with an existing model that is stored in the checkpoint `model.ckpt`, the network architectures should match. **`--restart model.ckpt`**, continues the training from the checkpoint `model.ckpt`. @@ -332,7 +241,7 @@ The model compression method requires that the version of DeePMD-kit used in ori ## Model inference One may use the python interface of DeePMD-kit for model inference, an example is given as follows ```python -from deepmd import DeepPot +from deepmd.infer import DeepPot import numpy as np dp = DeepPot('graph.pb') coord = np.array([[1,0,0], [0,0,1.5], [1,0,3]]).reshape([1, -1]) diff --git a/examples/data_conv/OUTCAR b/examples/data_conv/OUTCAR new file mode 100644 index 0000000000..a1d06ea578 --- /dev/null +++ b/examples/data_conv/OUTCAR @@ -0,0 +1,2491 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 29 2020 12:26:58) complex + + executed on LinuxIFC date 2020.05.07 01:33:18 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 1 cores, 16 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE O_h 06Feb2004 + POTCAR: PAW_PBE H_h 06Feb2004 + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE= 4 - approx SQRT( number of cores) | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient | +| on modern multi-core architectures or massively parallel machines. | +| Do your own testing !!!! | +| Unfortunately you need to use the default for GW and RPA calculations. | +| (for HF NCORE is supported but not extensively tested yet) | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE O_h 06Feb2004 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O_h 06Feb2004 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.800 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 1.400; RWIGS = 0.741 wigner-seitz radius (au A) + ENMAX = 700.000; ENMIN = 500.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 888.804 + DEXC = 0.000 + RMAX = 1.128 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.125 radius for radial grids + RDEPT = 1.088 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615319 23 1.100 + 0 -25.3221145 23 1.100 + 1 -9.0304911 23 1.100 + 1 -5.4802209 23 1.100 + 2 -9.5240782 7 1.100 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H_h 06Feb2004 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H_h 06Feb2004 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 0.800 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 700.000; ENMIN = 350.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 1000.000 + RMAX = 0.819 core radius for proj-oper + RAUG = 1.000 factor for augmentation sphere + RDEP = 0.817 radius for radial grids + RDEPT = 0.817 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927493 23 0.800 + 0 6.8029130 23 0.800 + 1 -6.8029130 23 0.800 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + PAW_PBE O_h 06Feb2004 : + energy of atom 1 EATOM= -432.3788 + kinetic energy error for atom= 0.0035 (will be added to EATOM!!) + PAW_PBE H_h 06Feb2004 : + energy of atom 2 EATOM= -12.4884 + kinetic energy error for atom= 0.0001 (will be added to EATOM!!) + + + POSCAR: O2 H4 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.121 0.105 0.117- 4 1.01 3 1.03 + 2 0.879 0.105 0.117- 6 1.02 5 1.02 + 3 0.132 0.170 0.116- 1 1.03 + 4 0.088 0.111 0.118- 1 1.01 + 5 0.870 0.066 0.171- 2 1.02 + 6 0.870 0.066 0.064- 2 1.02 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + + + +Automatic generation of k-mesh. + generate k-points for: 1 1 1 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 1 k-points in 1st BZ + the following 1 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 1.00000000 1 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 16 + number of dos NEDOS = 301 number of ions NIONS = 6 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 15493 + dimension x,y,z NGX = 384 NGY = 192 NGZ = 192 + dimension x,y,z NGXF= 768 NGYF= 384 NGZF= 384 + support grid NGXF= 768 NGYF= 384 NGZF= 384 + ions per type = 2 4 + NGX,Y,Z is equivalent to a cutoff of 21.28, 21.28, 21.28 a.u. + NGXF,Y,Z is equivalent to a cutoff of 42.56, 42.56, 42.56 a.u. + + SYSTEM = unknown system + POSCAR = O2 H4 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = a normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 1500.0 eV 110.25 Ry 10.50 a.u. 94.74 47.37 47.37*2*pi/ulx,y,z + ENINI = 1500.0 initial cutoff + ENAUG = 1000.0 eV augmentation charge cutoff + NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-07 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-06 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.206E-25a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 16.00 1.00 + Ionic Valenz + ZVAL = 6.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 16.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.16E-09 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 1125.00 7591.87 + Fermi-wavevector in a.u.,A,eV,Ry = 0.218280 0.412489 0.648264 0.047646 + Thomas-Fermi vector in A = 0.996232 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 8 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 1500.00 + volume of cell : 6750.00 + direct lattice vectors reciprocal lattice vectors + 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 + 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 + 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 + + length of vectors + 30.000000000 15.000000000 15.000000000 0.033333333 0.066666667 0.066666667 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.12126746 0.10473971 0.11733333 + 0.87873254 0.10473971 0.11733333 + 0.13194264 0.17027479 0.11626154 + 0.08787106 0.11115189 0.11766219 + 0.86972453 0.06627868 0.17073627 + 0.86985000 0.06605326 0.06404818 + + position of ions in cartesian coordinates (Angst): + 3.63802389 1.57109570 1.76000001 + 26.36197611 1.57109570 1.76000001 + 3.95827906 2.55412181 1.74392306 + 2.63613168 1.66727831 1.76493284 + 26.09173582 0.99418024 2.56104402 + 26.09549990 0.99079897 0.96072265 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 889965 + + maximum and minimum number of plane-waves per node : 889965 889965 + + maximum number of plane-waves: 889965 + maximum index in each direction: + IXMAX= 94 IYMAX= 47 IZMAX= 47 + IXMIN= -94 IYMIN= -47 IZMIN= -47 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 1504469. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 199352. kBytes + fftplans : 295613. kBytes + grid : 965246. kBytes + one-center: 18. kBytes + wavefun : 14240. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX =189 NGY = 95 NGZ = 95 + (NGX =768 NGY =384 NGZ =384) + gives a total of ****** points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 16.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 886 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.094 + Maximum number of real-space cells 2x 3x 3 + Maximum number of reciprocal cells 4x 2x 2 + + FEWALD: cpu time 0.0022: real time 0.0022 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 7.8125: real time 7.8318 + SETDIJ: cpu time 0.0016: real time 0.0017 + EDDAV: cpu time 7.6793: real time 7.6982 + DOS: cpu time 0.0012: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 15.4947: real time 15.5330 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1514268E+03 (-0.4031052E+03) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00002531 + eigenvalues EBANDS = -96.53607144 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 151.42675751 eV + + energy without entropy = 151.42678283 energy(sigma->0) = 151.42677017 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 9.5427: real time 9.5657 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 9.5438: real time 9.5667 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1039947E+03 (-0.1039945E+03) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -200.53075803 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 47.43209623 eV + + energy without entropy = 47.43209623 energy(sigma->0) = 47.43209623 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 7.6121: real time 7.6304 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 7.6130: real time 7.6314 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.7308666E+02 (-0.7308666E+02) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -273.61741821 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -25.65456395 eV + + energy without entropy = -25.65456395 energy(sigma->0) = -25.65456395 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 5.6924: real time 5.7061 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 5.6934: real time 5.7071 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.6216357E+01 (-0.6216357E+01) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -279.83377498 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -31.87092072 eV + + energy without entropy = -31.87092072 energy(sigma->0) = -31.87092072 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 9.5565: real time 9.5798 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 1.7681: real time 1.7724 + MIXING: cpu time 0.1715: real time 0.1721 + -------------------------------------------- + LOOP: cpu time 11.4970: real time 11.5251 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1289698E+00 (-0.1289698E+00) + number of electron 16.0000000 magnetization + augmentation part 0.2051310 magnetization + + Broyden mixing: + rms(total) = 0.18249E+01 rms(broyden)= 0.18249E+01 + rms(prec ) = 0.18540E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -279.96274475 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -31.99989048 eV + + energy without entropy = -31.99989048 energy(sigma->0) = -31.99989048 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 7.6238: real time 7.6421 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4681: real time 1.4721 + RMM-DIIS: cpu time 10.8174: real time 10.8434 + ORTHCH: cpu time 0.0504: real time 0.0506 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 1.7771: real time 1.7815 + MIXING: cpu time 0.1561: real time 0.1565 + -------------------------------------------- + LOOP: cpu time 21.8947: real time 21.9479 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.3401693E+01 (-0.1284952E+01) + number of electron 16.0000000 magnetization + augmentation part 0.1254852 magnetization + + Broyden mixing: + rms(total) = 0.18033E+01 rms(broyden)= 0.18033E+01 + rms(prec ) = 0.18063E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4926 + 0.4926 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1018.21992079 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.07085790 + PAW double counting = 1513.45144763 -1516.49098254 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -232.60054874 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.59819759 eV + + energy without entropy = -28.59819759 energy(sigma->0) = -28.59819759 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 7.6784: real time 7.6969 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4491: real time 1.4526 + RMM-DIIS: cpu time 11.7565: real time 11.7847 + ORTHCH: cpu time 0.0517: real time 0.0518 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7699: real time 1.7742 + MIXING: cpu time 0.1616: real time 0.1620 + -------------------------------------------- + LOOP: cpu time 22.8690: real time 22.9239 + + eigenvalue-minimisations : 54 + total energy-change (2. order) : 0.4794357E-01 (-0.1172557E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1054543 magnetization + + Broyden mixing: + rms(total) = 0.15927E+01 rms(broyden)= 0.15927E+01 + rms(prec ) = 0.15947E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8963 + 1.7150 2.0777 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1023.40193777 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.35110808 + PAW double counting = 2211.92332504 -2214.95865315 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -227.65504518 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.55025402 eV + + energy without entropy = -28.55025402 energy(sigma->0) = -28.55025402 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 7.6686: real time 7.6873 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4660: real time 1.4696 + RMM-DIIS: cpu time 10.5114: real time 10.5366 + ORTHCH: cpu time 0.0525: real time 0.0526 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7796: real time 1.7838 + MIXING: cpu time 0.1670: real time 0.1674 + -------------------------------------------- + LOOP: cpu time 21.6468: real time 21.6989 + + eigenvalue-minimisations : 46 + total energy-change (2. order) :-0.8265731E+00 (-0.6778624E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1566603 magnetization + + Broyden mixing: + rms(total) = 0.11958E+01 rms(broyden)= 0.11958E+01 + rms(prec ) = 0.12069E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3893 + 2.2500 0.9590 0.9590 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1009.44372392 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 62.60721834 + PAW double counting = 6839.84251395 -6842.35630999 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -242.21747444 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -29.37682711 eV + + energy without entropy = -29.37682711 energy(sigma->0) = -29.37682711 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 7.6537: real time 7.6720 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4659: real time 1.4695 + RMM-DIIS: cpu time 10.7640: real time 10.7901 + ORTHCH: cpu time 0.0521: real time 0.0522 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7702: real time 1.7744 + MIXING: cpu time 0.1729: real time 0.1733 + -------------------------------------------- + LOOP: cpu time 21.8807: real time 21.9334 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1056462E+01 (-0.2351360E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1272037 magnetization + + Broyden mixing: + rms(total) = 0.41679E+00 rms(broyden)= 0.41679E+00 + rms(prec ) = 0.41912E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0796 + 2.1632 0.8623 0.8623 0.4304 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1029.98144592 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.71854898 + PAW double counting = 5755.03792464 -5757.88626392 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -221.40007737 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32036463 eV + + energy without entropy = -28.32036463 energy(sigma->0) = -28.32036463 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 7.6539: real time 7.6722 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4730: real time 1.4765 + RMM-DIIS: cpu time 11.7614: real time 11.7896 + ORTHCH: cpu time 0.0515: real time 0.0517 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7441: real time 1.7485 + MIXING: cpu time 0.1927: real time 0.1932 + -------------------------------------------- + LOOP: cpu time 22.8786: real time 22.9336 + + eigenvalue-minimisations : 54 + total energy-change (2. order) :-0.4627474E-02 (-0.1961741E-01) + number of electron 16.0000000 magnetization + augmentation part 0.1175680 magnetization + + Broyden mixing: + rms(total) = 0.20948E+00 rms(broyden)= 0.20948E+00 + rms(prec ) = 0.21117E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5721 + 2.5467 2.5467 0.9597 0.9037 0.9037 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1030.92096977 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.76203534 + PAW double counting = 5508.64806262 -5511.51065269 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -220.49441655 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32499210 eV + + energy without entropy = -28.32499210 energy(sigma->0) = -28.32499210 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 7.6712: real time 7.6896 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4703: real time 1.4739 + RMM-DIIS: cpu time 9.8039: real time 9.8275 + ORTHCH: cpu time 0.0520: real time 0.0521 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7654: real time 1.7697 + MIXING: cpu time 0.1879: real time 0.1884 + -------------------------------------------- + LOOP: cpu time 20.9526: real time 21.0029 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.3396011E-02 (-0.9357442E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1175273 magnetization + + Broyden mixing: + rms(total) = 0.11910E+00 rms(broyden)= 0.11910E+00 + rms(prec ) = 0.12111E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5111 + 3.0289 2.4604 0.9665 0.9665 0.8220 0.8220 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1032.86725081 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.82823010 + PAW double counting = 5147.75592617 -5150.60791184 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -218.62833069 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32838812 eV + + energy without entropy = -28.32838812 energy(sigma->0) = -28.32838812 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 7.6888: real time 7.7072 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4671: real time 1.4708 + RMM-DIIS: cpu time 10.3582: real time 10.3831 + ORTHCH: cpu time 0.0524: real time 0.0526 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 1.7742: real time 1.7785 + MIXING: cpu time 0.2026: real time 0.2031 + -------------------------------------------- + LOOP: cpu time 21.5450: real time 21.5969 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.7972297E-02 (-0.1200521E-01) + number of electron 16.0000000 magnetization + augmentation part 0.1108344 magnetization + + Broyden mixing: + rms(total) = 0.58878E-01 rms(broyden)= 0.58878E-01 + rms(prec ) = 0.59345E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3822 + 2.6900 2.6900 0.7998 0.7998 0.9841 0.9841 0.7273 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.90921949 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.02860913 + PAW double counting = 4915.61293416 -4918.51259087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.73109770 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32041582 eV + + energy without entropy = -28.32041582 energy(sigma->0) = -28.32041582 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 7.6648: real time 7.6832 + SETDIJ: cpu time 0.0019: real time 0.0019 + EDDIAG: cpu time 1.4664: real time 1.4699 + RMM-DIIS: cpu time 11.5862: real time 11.6143 + ORTHCH: cpu time 0.0527: real time 0.0529 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 1.7671: real time 1.7714 + MIXING: cpu time 0.2045: real time 0.2050 + -------------------------------------------- + LOOP: cpu time 22.7438: real time 22.7987 + + eigenvalue-minimisations : 53 + total energy-change (2. order) :-0.2817125E-02 (-0.1004256E-02) + number of electron 16.0000000 magnetization + augmentation part 0.1090245 magnetization + + Broyden mixing: + rms(total) = 0.73025E-01 rms(broyden)= 0.73025E-01 + rms(prec ) = 0.73534E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3706 + 2.7187 2.7187 1.0074 1.0074 0.9318 0.9318 0.8245 0.8245 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.87309953 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.02200107 + PAW double counting = 4944.92878187 -4947.82742169 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.76444362 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32323294 eV + + energy without entropy = -28.32323294 energy(sigma->0) = -28.32323294 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 7.6617: real time 7.6801 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4692: real time 1.4728 + RMM-DIIS: cpu time 9.6490: real time 9.6722 + ORTHCH: cpu time 0.0540: real time 0.0542 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 1.7674: real time 1.7716 + MIXING: cpu time 0.2142: real time 0.2147 + -------------------------------------------- + LOOP: cpu time 20.8171: real time 20.8671 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.7901685E-02 (-0.3680976E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1080283 magnetization + + Broyden mixing: + rms(total) = 0.78044E-01 rms(broyden)= 0.78044E-01 + rms(prec ) = 0.78650E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6193 + 4.0671 2.8747 2.3411 0.8187 0.8187 0.9415 0.9415 0.8853 0.8853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.67973570 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.04496757 + PAW double counting = 4970.24891255 -4973.15304060 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -213.98318741 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33113463 eV + + energy without entropy = -28.33113463 energy(sigma->0) = -28.33113463 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 7.6808: real time 7.6994 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4674: real time 1.4709 + RMM-DIIS: cpu time 9.1159: real time 9.1378 + ORTHCH: cpu time 0.0514: real time 0.0515 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7721: real time 1.7764 + MIXING: cpu time 0.2379: real time 0.2384 + -------------------------------------------- + LOOP: cpu time 20.3271: real time 20.3761 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.2715443E-02 (-0.3426902E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1089825 magnetization + + Broyden mixing: + rms(total) = 0.30925E-01 rms(broyden)= 0.30925E-01 + rms(prec ) = 0.31421E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5644 + 4.2821 2.5925 2.5925 0.8362 0.8362 0.9712 0.9712 0.8473 0.8571 0.8571 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.33486562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.01093561 + PAW double counting = 5060.21957511 -5063.11318511 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.30725901 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33385007 eV + + energy without entropy = -28.33385007 energy(sigma->0) = -28.33385007 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 7.6492: real time 7.6675 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4678: real time 1.4713 + RMM-DIIS: cpu time 11.0973: real time 11.1242 + ORTHCH: cpu time 0.0528: real time 0.0529 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7628: real time 1.7670 + MIXING: cpu time 0.2388: real time 0.2393 + -------------------------------------------- + LOOP: cpu time 22.2703: real time 22.3240 + + eigenvalue-minimisations : 50 + total energy-change (2. order) :-0.7488643E-03 (-0.1972646E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1098972 magnetization + + Broyden mixing: + rms(total) = 0.12681E-01 rms(broyden)= 0.12681E-01 + rms(prec ) = 0.13084E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5914 + 4.3342 2.7215 2.7215 1.4116 1.4116 0.8397 0.8397 0.8249 0.8249 0.7876 + 0.7876 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.10399816 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.99572517 + PAW double counting = 5069.76820872 -5072.65677801 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.52870560 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33459894 eV + + energy without entropy = -28.33459894 energy(sigma->0) = -28.33459894 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 7.6641: real time 7.6825 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4715: real time 1.4751 + RMM-DIIS: cpu time 7.9624: real time 7.9815 + ORTHCH: cpu time 0.0537: real time 0.0538 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7672: real time 1.7714 + MIXING: cpu time 0.2523: real time 0.2529 + -------------------------------------------- + LOOP: cpu time 19.1729: real time 19.2189 + + eigenvalue-minimisations : 33 + total energy-change (2. order) :-0.3167343E-02 (-0.4434230E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1110904 magnetization + + Broyden mixing: + rms(total) = 0.24794E-01 rms(broyden)= 0.24794E-01 + rms(prec ) = 0.24910E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6945 + 4.9876 3.0147 3.0147 1.8999 1.4618 0.8327 0.8327 0.8981 0.8981 0.7709 + 0.8611 0.8611 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.58120773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.95954289 + PAW double counting = 5113.03990271 -5115.91860269 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -215.02835040 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33776628 eV + + energy without entropy = -28.33776628 energy(sigma->0) = -28.33776628 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 7.6628: real time 7.6815 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4745: real time 1.4780 + RMM-DIIS: cpu time 9.8757: real time 9.8993 + ORTHCH: cpu time 0.0530: real time 0.0531 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7758: real time 1.7801 + MIXING: cpu time 0.2661: real time 0.2667 + -------------------------------------------- + LOOP: cpu time 21.1093: real time 21.1603 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.1578669E-02 (-0.9871864E-04) + number of electron 16.0000000 magnetization + augmentation part 0.1117241 magnetization + + Broyden mixing: + rms(total) = 0.28035E-01 rms(broyden)= 0.28035E-01 + rms(prec ) = 0.28269E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8059 + 6.1918 3.3052 2.8921 2.1130 1.3960 1.3960 0.8338 0.8338 1.0096 0.9241 + 0.9241 0.8285 0.8285 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.46619351 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.94830038 + PAW double counting = 5096.98295366 -5099.85999531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -215.13535913 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33934495 eV + + energy without entropy = -28.33934495 energy(sigma->0) = -28.33934495 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 7.6500: real time 7.6684 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 1.4812: real time 1.4848 + RMM-DIIS: cpu time 9.8993: real time 9.9234 + ORTHCH: cpu time 0.0517: real time 0.0519 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7687: real time 1.7729 + MIXING: cpu time 0.2779: real time 0.2786 + -------------------------------------------- + LOOP: cpu time 21.1310: real time 21.1820 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.5446741E-03 (-0.1128610E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1110888 magnetization + + Broyden mixing: + rms(total) = 0.10695E-01 rms(broyden)= 0.10695E-01 + rms(prec ) = 0.10782E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8664 + 7.3530 3.4623 2.6970 2.5457 1.5606 1.5606 0.8316 0.8316 0.9289 0.9289 + 0.9315 0.9315 0.7834 0.7834 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.83546504 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.96566088 + PAW double counting = 5074.45231031 -5077.33465365 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.77869108 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33988962 eV + + energy without entropy = -28.33988962 energy(sigma->0) = -28.33988962 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 7.6816: real time 7.7000 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4711: real time 1.4747 + RMM-DIIS: cpu time 10.7993: real time 10.8255 + ORTHCH: cpu time 0.0525: real time 0.0526 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7435: real time 1.7477 + MIXING: cpu time 0.2951: real time 0.2958 + -------------------------------------------- + LOOP: cpu time 22.0448: real time 22.0980 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.3896540E-03 (-0.4392959E-04) + number of electron 16.0000000 magnetization + augmentation part 0.1106257 magnetization + + Broyden mixing: + rms(total) = 0.91288E-03 rms(broyden)= 0.91284E-03 + rms(prec ) = 0.97027E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8433 + 7.5249 3.5720 2.6232 2.6232 1.7286 1.7286 0.8324 0.8324 0.9641 0.9641 + 0.9609 0.9609 0.8030 0.8030 0.7279 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94886690 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97098990 + PAW double counting = 5061.91304487 -5064.79697399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66942211 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34027928 eV + + energy without entropy = -28.34027928 energy(sigma->0) = -28.34027928 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 7.6440: real time 7.6623 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.4817: real time 1.4853 + RMM-DIIS: cpu time 9.6796: real time 9.7029 + ORTHCH: cpu time 0.0510: real time 0.0511 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7590: real time 1.7632 + MIXING: cpu time 0.3120: real time 0.3127 + -------------------------------------------- + LOOP: cpu time 20.9290: real time 20.9793 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.2304305E-03 (-0.1690825E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1106527 magnetization + + Broyden mixing: + rms(total) = 0.11007E-02 rms(broyden)= 0.11007E-02 + rms(prec ) = 0.11423E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9766 + 8.1563 3.5608 3.5608 3.0999 2.2672 1.5556 1.5556 0.8324 0.8324 0.9398 + 0.9398 1.0940 0.7925 0.7925 0.8567 0.7884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.92222360 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.96938540 + PAW double counting = 5062.03953197 -5064.92302841 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.69512401 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34050971 eV + + energy without entropy = -28.34050971 energy(sigma->0) = -28.34050971 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 7.6715: real time 7.6903 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4612: real time 1.4647 + RMM-DIIS: cpu time 9.5592: real time 9.5821 + ORTHCH: cpu time 0.0527: real time 0.0528 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7689: real time 1.7731 + MIXING: cpu time 0.3289: real time 0.3296 + -------------------------------------------- + LOOP: cpu time 20.8442: real time 20.8945 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.1835709E-03 (-0.4515843E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1105401 magnetization + + Broyden mixing: + rms(total) = 0.23291E-02 rms(broyden)= 0.23291E-02 + rms(prec ) = 0.23404E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9358 + 8.5288 4.1348 2.8889 2.8889 2.2825 1.6181 1.6181 0.8326 0.8326 1.2001 + 0.9319 0.9319 0.9169 0.8578 0.8578 0.7936 0.7936 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.99415945 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97309131 + PAW double counting = 5061.88628724 -5064.77078764 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.62607370 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34069328 eV + + energy without entropy = -28.34069328 energy(sigma->0) = -28.34069328 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 23) --------------------------------------- + + + POTLOK: cpu time 7.6847: real time 7.7031 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4751: real time 1.4786 + RMM-DIIS: cpu time 10.9934: real time 11.0202 + ORTHCH: cpu time 0.0524: real time 0.0525 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7744: real time 1.7787 + MIXING: cpu time 0.3422: real time 0.3431 + -------------------------------------------- + LOOP: cpu time 22.3243: real time 22.3783 + + eigenvalue-minimisations : 49 + total energy-change (2. order) :-0.6534761E-04 (-0.2114694E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1104497 magnetization + + Broyden mixing: + rms(total) = 0.30474E-02 rms(broyden)= 0.30474E-02 + rms(prec ) = 0.30786E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9913 + 8.8375 4.8274 2.6647 2.6647 2.4899 2.4899 1.5568 1.5568 0.8326 0.8326 + 0.9301 0.9301 1.0541 0.9548 0.8349 0.8349 0.7758 0.7758 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.01437174 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97414565 + PAW double counting = 5063.01440221 -5065.89921135 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.60667235 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34075863 eV + + energy without entropy = -28.34075863 energy(sigma->0) = -28.34075863 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 24) --------------------------------------- + + + POTLOK: cpu time 7.6941: real time 7.7125 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.4770: real time 1.4805 + RMM-DIIS: cpu time 9.3615: real time 9.3840 + ORTHCH: cpu time 0.0525: real time 0.0527 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7790: real time 1.7833 + MIXING: cpu time 0.3601: real time 0.3609 + -------------------------------------------- + LOOP: cpu time 20.7263: real time 20.7760 + + eigenvalue-minimisations : 37 + total energy-change (2. order) :-0.3766322E-04 (-0.1162993E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1105096 magnetization + + Broyden mixing: + rms(total) = 0.14979E-02 rms(broyden)= 0.14979E-02 + rms(prec ) = 0.15134E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0035 + 9.1899 5.1470 3.1409 2.5758 2.5758 2.0364 2.0364 1.3098 1.3098 0.8325 + 0.8325 0.9235 0.9235 0.9698 0.9698 0.8381 0.8381 0.8086 0.8086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.97627491 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97205780 + PAW double counting = 5064.76746833 -5067.65178680 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.64320966 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34079629 eV + + energy without entropy = -28.34079629 energy(sigma->0) = -28.34079629 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 25) --------------------------------------- + + + POTLOK: cpu time 7.6689: real time 7.6876 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4631: real time 1.4667 + RMM-DIIS: cpu time 10.8421: real time 10.8681 + ORTHCH: cpu time 0.0524: real time 0.0525 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7725: real time 1.7767 + MIXING: cpu time 0.3848: real time 0.3857 + -------------------------------------------- + LOOP: cpu time 22.1857: real time 22.2391 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.1596734E-04 (-0.6312087E-06) + number of electron 16.0000000 magnetization + augmentation part 0.1105646 magnetization + + Broyden mixing: + rms(total) = 0.44451E-03 rms(broyden)= 0.44451E-03 + rms(prec ) = 0.45027E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0446 + 9.2331 5.5481 3.0483 3.0483 2.5706 2.3725 2.3725 1.4898 1.4898 0.8326 + 0.8326 0.9257 0.9257 1.0221 1.0221 0.8965 0.7977 0.7977 0.8331 0.8331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.96043559 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97118114 + PAW double counting = 5065.35881755 -5068.24291531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.65840899 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34081226 eV + + energy without entropy = -28.34081226 energy(sigma->0) = -28.34081226 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 26) --------------------------------------- + + + POTLOK: cpu time 7.6901: real time 7.7085 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4703: real time 1.4742 + RMM-DIIS: cpu time 10.1219: real time 10.1462 + ORTHCH: cpu time 0.0525: real time 0.0527 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7717: real time 1.7760 + MIXING: cpu time 0.3987: real time 0.3997 + -------------------------------------------- + LOOP: cpu time 21.5069: real time 21.5588 + + eigenvalue-minimisations : 43 + total energy-change (2. order) :-0.1249405E-04 (-0.1004617E-06) + number of electron 16.0000000 magnetization + augmentation part 0.1105830 magnetization + + Broyden mixing: + rms(total) = 0.17005E-03 rms(broyden)= 0.17005E-03 + rms(prec ) = 0.17141E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0330 + 9.3115 5.9022 3.2871 2.8646 2.8646 2.2565 2.2565 1.6593 1.6593 0.8326 + 0.8326 0.9109 0.9109 1.0371 1.0371 0.8212 0.8212 0.8490 0.8490 0.8850 + 0.8459 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95277230 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97074023 + PAW double counting = 5066.04516731 -5068.92918969 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66571925 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34082475 eV + + energy without entropy = -28.34082475 energy(sigma->0) = -28.34082475 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 27) --------------------------------------- + + + POTLOK: cpu time 7.7511: real time 7.7698 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4775: real time 1.4810 + RMM-DIIS: cpu time 9.9866: real time 10.0108 + ORTHCH: cpu time 0.0521: real time 0.0523 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.0870: real time 2.0920 + MIXING: cpu time 0.4892: real time 0.4904 + -------------------------------------------- + LOOP: cpu time 21.8452: real time 21.8980 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.4542188E-05 (-0.6904532E-07) + number of electron 16.0000000 magnetization + augmentation part 0.1105978 magnetization + + Broyden mixing: + rms(total) = 0.39214E-03 rms(broyden)= 0.39214E-03 + rms(prec ) = 0.39467E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0403 + 9.3674 6.0689 3.7670 2.8401 2.8401 2.5393 2.5393 1.6557 1.6557 0.8326 + 0.8326 0.9238 0.9238 1.0668 0.9729 0.9729 0.9112 0.9112 0.8440 0.8440 + 0.7892 0.7892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94457693 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97027781 + PAW double counting = 5066.03676746 -5068.92068946 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67355713 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34082929 eV + + energy without entropy = -28.34082929 energy(sigma->0) = -28.34082929 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 28) --------------------------------------- + + + POTLOK: cpu time 8.9558: real time 8.9829 + SETDIJ: cpu time 0.0017: real time 0.0018 + EDDIAG: cpu time 1.7457: real time 1.7499 + RMM-DIIS: cpu time 12.4906: real time 12.5207 + ORTHCH: cpu time 0.0531: real time 0.0532 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.2062: real time 2.2119 + MIXING: cpu time 0.5461: real time 0.5474 + -------------------------------------------- + LOOP: cpu time 25.9997: real time 26.0681 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.2690320E-05 (-0.5570044E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105992 magnetization + + Broyden mixing: + rms(total) = 0.26696E-03 rms(broyden)= 0.26696E-03 + rms(prec ) = 0.27060E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0422 + 9.4431 6.4254 4.3745 2.9914 2.9914 2.5250 1.8991 1.8991 1.5419 1.5419 + 0.8326 0.8326 0.9185 0.9185 1.0226 1.0226 0.9525 0.9525 0.8024 0.8024 + 0.8202 0.8202 0.6410 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94511102 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97030255 + PAW double counting = 5065.65718800 -5068.54111932 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67304114 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083198 eV + + energy without entropy = -28.34083198 energy(sigma->0) = -28.34083198 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 29) --------------------------------------- + + + POTLOK: cpu time 9.3987: real time 9.4269 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.7531: real time 1.7573 + RMM-DIIS: cpu time 10.9870: real time 11.0143 + ORTHCH: cpu time 0.0532: real time 0.0533 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 2.1558: real time 2.1611 + MIXING: cpu time 0.5771: real time 0.5785 + -------------------------------------------- + LOOP: cpu time 24.9266: real time 24.9931 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.9984269E-06 (-0.1780315E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105978 magnetization + + Broyden mixing: + rms(total) = 0.19719E-03 rms(broyden)= 0.19719E-03 + rms(prec ) = 0.20075E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0237 + 9.4686 6.5653 4.5536 2.9419 2.9419 2.6868 2.2582 1.6878 1.6878 1.3519 + 0.8326 0.8326 0.9069 0.9069 0.9566 0.9566 1.0217 1.0217 0.9058 0.9058 + 0.8140 0.8140 0.7751 0.7751 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94637307 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97036793 + PAW double counting = 5065.52770425 -5068.41165017 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67183088 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083298 eV + + energy without entropy = -28.34083298 energy(sigma->0) = -28.34083298 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 30) --------------------------------------- + + + POTLOK: cpu time 8.9642: real time 8.9860 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.6174: real time 1.6224 + RMM-DIIS: cpu time 11.7490: real time 11.7779 + ORTHCH: cpu time 0.0619: real time 0.0621 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 2.1670: real time 2.1736 + MIXING: cpu time 0.6128: real time 0.6143 + -------------------------------------------- + LOOP: cpu time 25.1744: real time 25.2383 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.4557878E-06 (-0.6069651E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105934 magnetization + + Broyden mixing: + rms(total) = 0.14046E-03 rms(broyden)= 0.14046E-03 + rms(prec ) = 0.14236E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0432 + 9.4786 6.8086 4.8374 2.9755 2.9755 2.5612 2.2733 2.2733 1.6314 1.6314 + 1.2040 1.2040 0.8326 0.8326 0.9236 0.9236 0.9498 0.9498 0.9065 0.8808 + 0.8808 0.8134 0.8134 0.7591 0.7591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94860821 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97048719 + PAW double counting = 5065.57246986 -5068.45644144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66968978 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083344 eV + + energy without entropy = -28.34083344 energy(sigma->0) = -28.34083344 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 31) --------------------------------------- + + + POTLOK: cpu time 9.0231: real time 9.0447 + SETDIJ: cpu time 0.0023: real time 0.0023 + EDDIAG: cpu time 1.8458: real time 1.8510 + RMM-DIIS: cpu time 11.3205: real time 11.3497 + ORTHCH: cpu time 0.0655: real time 0.0656 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 2.1578: real time 2.1631 + MIXING: cpu time 0.6525: real time 0.6540 + -------------------------------------------- + LOOP: cpu time 25.0678: real time 25.1309 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.5099819E-06 (-0.5763795E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105892 magnetization + + Broyden mixing: + rms(total) = 0.49855E-04 rms(broyden)= 0.49855E-04 + rms(prec ) = 0.50730E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0610 + 9.5062 7.0952 4.9171 2.8109 2.8109 3.0317 2.5806 2.5806 1.6558 1.6558 + 1.2909 1.2909 0.8326 0.8326 0.9175 0.9175 1.0173 1.0173 0.9439 0.9439 + 0.8921 0.8921 0.8001 0.8001 0.7761 0.7761 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95083535 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97060732 + PAW double counting = 5065.51832384 -5068.40231851 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66756020 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083395 eV + + energy without entropy = -28.34083395 energy(sigma->0) = -28.34083395 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 9.4370: real time 9.4610 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.7846: real time 1.7890 + RMM-DIIS: cpu time 10.2647: real time 10.2908 + ORTHCH: cpu time 0.0572: real time 0.0574 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.2263: real time 2.2382 + MIXING: cpu time 0.6502: real time 0.6518 + -------------------------------------------- + LOOP: cpu time 24.4217: real time 24.4897 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.3252635E-06 (-0.1585956E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105879 magnetization + + Broyden mixing: + rms(total) = 0.20063E-04 rms(broyden)= 0.20063E-04 + rms(prec ) = 0.20440E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9955 + 9.5104 7.0833 4.9415 2.8746 2.8746 2.9148 2.5976 2.5976 1.6371 1.6371 + 1.1962 1.1962 0.8326 0.8326 0.9142 0.9142 0.9920 0.9920 0.9590 0.9590 + 0.9058 0.8575 0.7923 0.7923 0.7626 0.7626 0.5478 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95185260 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97066329 + PAW double counting = 5065.53060872 -5068.41461353 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66658910 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083427 eV + + energy without entropy = -28.34083427 energy(sigma->0) = -28.34083427 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 33) --------------------------------------- + + + POTLOK: cpu time 9.2407: real time 9.2630 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 1.4769: real time 1.4817 + RMM-DIIS: cpu time 11.3022: real time 11.3307 + ORTHCH: cpu time 0.0631: real time 0.0632 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 2.3118: real time 2.3174 + MIXING: cpu time 0.6911: real time 0.6929 + -------------------------------------------- + LOOP: cpu time 25.0881: real time 25.1512 + + eigenvalue-minimisations : 38 + total energy-change (2. order) :-0.6773371E-07 (-0.1062542E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105866 magnetization + + Broyden mixing: + rms(total) = 0.91623E-05 rms(broyden)= 0.91622E-05 + rms(prec ) = 0.93300E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0350 + 9.5609 7.3253 5.2812 3.4093 3.0686 3.0686 2.5176 2.5176 1.6549 1.6549 + 1.3593 1.3593 0.8326 0.8326 1.1378 1.1378 0.9187 0.9187 0.9231 0.9231 + 0.9599 0.9599 0.8044 0.8044 0.8670 0.7837 0.7837 0.6135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95231133 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97068818 + PAW double counting = 5065.53250092 -5068.41651070 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66615036 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083434 eV + + energy without entropy = -28.34083434 energy(sigma->0) = -28.34083434 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 34) --------------------------------------- + + + POTLOK: cpu time 8.9953: real time 9.0236 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.7498: real time 1.7541 + RMM-DIIS: cpu time 10.2017: real time 10.2275 + ORTHCH: cpu time 0.0697: real time 0.0699 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 2.3582: real time 2.3639 + MIXING: cpu time 0.7483: real time 0.7500 + -------------------------------------------- + LOOP: cpu time 24.1252: real time 24.1912 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1850694E-06 (-0.1083993E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105855 magnetization + + Broyden mixing: + rms(total) = 0.24782E-04 rms(broyden)= 0.24782E-04 + rms(prec ) = 0.25063E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0617 + 9.6214 7.6279 5.7723 3.9386 3.0939 3.0939 2.4466 2.3085 2.3085 1.6327 + 1.6327 1.2031 1.2031 0.8326 0.8326 0.9145 0.9145 0.9829 0.9829 1.0725 + 1.0725 0.8797 0.8439 0.8439 0.7937 0.7937 0.7513 0.7513 0.6430 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95290231 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97072072 + PAW double counting = 5065.51687695 -5068.40089356 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66558527 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083452 eV + + energy without entropy = -28.34083452 energy(sigma->0) = -28.34083452 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 35) --------------------------------------- + + + POTLOK: cpu time 8.6297: real time 8.6582 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.6518: real time 1.6558 + RMM-DIIS: cpu time 10.4320: real time 10.4580 + ORTHCH: cpu time 0.0607: real time 0.0608 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.9045: real time 1.9091 + MIXING: cpu time 0.6194: real time 0.6209 + -------------------------------------------- + LOOP: cpu time 23.3002: real time 23.3650 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1145991E-06 (-0.9243699E-09) + number of electron 16.0000000 magnetization + augmentation part 0.1105845 magnetization + + Broyden mixing: + rms(total) = 0.45365E-04 rms(broyden)= 0.45365E-04 + rms(prec ) = 0.45860E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0554 + 9.6712 7.9403 5.8112 4.2777 3.1164 3.1164 2.4899 2.2563 2.2563 1.7099 + 1.7099 1.1221 1.1221 0.8326 0.8326 1.0892 1.0892 0.9200 0.9200 1.0619 + 0.9253 0.9253 0.8041 0.8041 0.8891 0.8891 0.8492 0.8492 0.6905 0.6905 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95334531 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97074540 + PAW double counting = 5065.50118967 -5068.38521272 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66516064 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083464 eV + + energy without entropy = -28.34083464 energy(sigma->0) = -28.34083464 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 36) --------------------------------------- + + + POTLOK: cpu time 8.5828: real time 8.6041 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.6693: real time 1.6733 + RMM-DIIS: cpu time 10.6530: real time 10.6839 + ORTHCH: cpu time 0.0590: real time 0.0592 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 1.8482: real time 1.8527 + MIXING: cpu time 0.6495: real time 0.6511 + -------------------------------------------- + LOOP: cpu time 23.4638: real time 23.5263 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.3223522E-07 (-0.2489422E-09) + number of electron 16.0000000 magnetization + augmentation part 0.1105843 magnetization + + Broyden mixing: + rms(total) = 0.32658E-04 rms(broyden)= 0.32658E-04 + rms(prec ) = 0.33131E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9959 + 9.6676 7.9536 5.7782 4.2761 3.1497 3.1497 2.4817 2.3720 1.8707 1.8707 + 1.6817 1.1331 1.1331 0.8326 0.8326 1.0821 1.0821 0.9215 0.9215 1.1164 + 0.9019 0.9019 0.8046 0.8046 0.9055 0.9055 0.8548 0.8548 0.2562 0.6878 + 0.6878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95291144 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97072221 + PAW double counting = 5065.51919258 -5068.40321087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66557610 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083467 eV + + energy without entropy = -28.34083467 energy(sigma->0) = -28.34083467 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 37) --------------------------------------- + + + POTLOK: cpu time 8.5484: real time 8.5704 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.6819: real time 1.6859 + RMM-DIIS: cpu time 11.5559: real time 11.5900 + ORTHCH: cpu time 0.0610: real time 0.0611 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 21.8493: real time 21.9095 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5719812E-08 (-0.5881873E-10) + number of electron 16.0000000 magnetization + augmentation part 0.1105843 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95274706 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97071319 + PAW double counting = 5065.51950922 -5068.40352550 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66573348 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083468 eV + + energy without entropy = -28.34083468 energy(sigma->0) = -28.34083468 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5955 0.4325 + (the norm of the test charge is 1.0000) + 1-119.5768 2-119.7330 3 -46.9125 4 -47.1157 5 -47.1365 + 6 -47.1399 + + + + E-fermi : -6.7437 XC(G=0): -0.1760 alpha+bet : -0.0402 + + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -24.7993 2.00000 + 2 -24.6817 2.00000 + 3 -12.6088 2.00000 + 4 -12.4638 2.00000 + 5 -9.3687 2.00000 + 6 -9.2323 2.00000 + 7 -7.1633 2.00000 + 8 -7.0149 2.00000 + 9 -1.2206 0.00000 + 10 -1.0215 0.00000 + 11 0.0535 0.00000 + 12 0.2161 0.00000 + 13 0.2366 0.00000 + 14 0.2520 0.00000 + 15 0.3607 0.00000 + 16 0.5197 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + 26.736 32.699 0.059 -0.001 -0.040 0.078 -0.001 -0.053 + 32.699 39.992 0.072 -0.001 -0.049 0.095 -0.001 -0.064 + 0.059 0.072 -9.436 0.001 -0.010 -12.552 0.001 -0.013 + -0.001 -0.001 0.001 -9.391 0.000 0.001 -12.491 0.001 + -0.040 -0.049 -0.010 0.000 -9.444 -0.013 0.001 -12.563 + 0.078 0.095 -12.552 0.001 -0.013 -16.684 0.001 -0.017 + -0.001 -0.001 0.001 -12.491 0.001 0.001 -16.602 0.001 + -0.053 -0.064 -0.013 0.001 -12.563 -0.017 0.001 -16.699 + total augmentation occupancy for first ion, spin component: 1 + 16.309 -14.437 -9.031 0.089 6.355 4.024 -0.039 -2.880 +-14.437 13.923 7.645 -0.075 -5.410 -3.600 0.035 2.589 + -9.031 7.645 8.123 -0.065 0.954 -3.668 0.042 -0.623 + 0.089 -0.075 -0.065 3.991 -0.047 0.042 -1.006 0.031 + 6.355 -5.410 0.954 -0.047 9.349 -0.624 0.031 -4.435 + 4.024 -3.600 -3.668 0.042 -0.624 1.693 -0.023 0.350 + -0.039 0.035 0.042 -1.006 0.031 -0.023 0.254 -0.017 + -2.880 2.589 -0.623 0.031 -4.435 0.350 -0.017 2.124 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 2.3607: real time 2.3666 + FORLOC: cpu time 0.3467: real time 0.3476 + FORNL : cpu time 0.4188: real time 0.4200 + STRESS: cpu time 6.8955: real time 6.9122 + FORCOR: cpu time 8.2739: real time 8.2938 + FORHAR: cpu time 2.4135: real time 2.4198 + MIXING: cpu time 0.8330: real time 0.8350 + OFIELD: cpu time 0.0001: real time 0.0001 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 0.09670 0.09670 0.09670 + Ewald 44.43709 111.97467 90.97875 48.57095 -1.05568 -1.20702 + Hartree 312.66211 364.44836 359.83992 10.84590 -0.21030 -0.23663 + E(xc) -72.99191 -72.83952 -72.99285 0.22421 -0.00560 -0.00579 + Local -643.16263 -754.02351 -737.27158 -44.88721 0.91799 1.06557 + n-local -42.68001 -41.36498 -42.37574 2.48098 -0.05873 -0.06449 + augment 1.32366 1.05934 1.33191 -0.32385 0.00853 0.00826 + Kinetic 398.16527 386.91763 397.59899 -18.18450 0.44415 0.47116 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -2.14971 -3.73130 -2.79389 -1.27352 0.04036 0.03106 + in kB -0.51025 -0.88566 -0.66316 -0.30228 0.00958 0.00737 + external pressure = -0.69 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 1500.00 + volume of cell : 6750.00 + direct lattice vectors reciprocal lattice vectors + 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 + 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 + 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 + + length of vectors + 30.000000000 15.000000000 15.000000000 0.033333333 0.066666667 0.066666667 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.468E+02 0.442E+02 -.434E+00 0.746E+02 -.847E+02 0.837E+00 -.285E+02 0.429E+02 -.435E+00 0.128E-03 -.208E-03 0.192E-05 + -.741E+01 -.487E+02 0.190E-01 0.279E+02 0.930E+02 -.552E-01 -.216E+02 -.467E+02 0.512E-01 0.918E-04 0.193E-03 -.298E-06 + -.305E+02 -.762E+02 0.127E+01 0.320E+02 0.800E+02 -.133E+01 -.228E+01 -.620E+01 0.103E+00 -.133E-04 -.819E-04 0.125E-05 + 0.808E+02 -.472E+01 -.462E+00 -.865E+02 0.507E+01 0.494E+00 0.728E+01 -.451E+00 -.394E-01 0.816E-04 -.217E-04 -.209E-06 + 0.230E+02 0.440E+02 -.664E+02 -.242E+02 -.465E+02 0.702E+02 0.173E+01 0.369E+01 -.552E+01 0.231E-04 0.490E-04 -.494E-04 + 0.227E+02 0.443E+02 0.663E+02 -.239E+02 -.469E+02 -.701E+02 0.171E+01 0.372E+01 0.552E+01 0.229E-04 0.492E-04 0.493E-04 + ----------------------------------------------------------------------------------------------- + 0.417E+02 0.301E+01 0.320E+00 0.000E+00 0.213E-13 -.142E-13 -.417E+02 -.301E+01 -.320E+00 0.334E-03 -.211E-04 0.257E-05 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 3.63802 1.57110 1.76000 -0.719072 2.472756 -0.030872 + 26.36198 1.57110 1.76000 -1.075376 -2.334989 0.015085 + 3.95828 2.55412 1.74392 -0.810143 -2.365156 0.038942 + 2.63613 1.66728 1.76493 1.525263 -0.107359 -0.008087 + 26.09174 0.99418 2.56104 0.545647 1.167904 -1.728483 + 26.09550 0.99080 0.96072 0.533680 1.166843 1.713414 + ----------------------------------------------------------------------------------- + total drift: 0.000060 -0.000041 -0.000020 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -28.34083468 eV + + energy without entropy= -28.34083468 energy(sigma->0) = -28.34083468 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 9.0386: real time 9.0662 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 859.2600: real time 861.4263 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 1504469. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 199352. kBytes + fftplans : 295613. kBytes + grid : 965246. kBytes + one-center: 18. kBytes + wavefun : 14240. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 877.816 + User time (sec): 847.517 + System time (sec): 30.300 + Elapsed time (sec): 880.605 + + Maximum memory used (kb): 3453896. + Average memory used (kb): 0. + + Minor page faults: 702128 + Major page faults: 7 + Voluntary context switches: 10645 diff --git a/examples/fparam/train/input.json b/examples/fparam/train/input.json index c57afdfb7f..3e401aa7d2 100644 --- a/examples/fparam/train/input.json +++ b/examples/fparam/train/input.json @@ -31,8 +31,8 @@ "learning_rate" : { "start_lr": 0.001, - "decay_steps": 5000, - "decay_rate": 0.95 + "stop_lr": 1e-8, + "decay_steps": 5000 }, "_comment": " traing controls", @@ -51,7 +51,6 @@ "numb_test": 10, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training":true, "time_training":true, "profiling": false, diff --git a/examples/fparam/train/input_aparam.json b/examples/fparam/train/input_aparam.json index 86be27ef29..05eae62216 100644 --- a/examples/fparam/train/input_aparam.json +++ b/examples/fparam/train/input_aparam.json @@ -31,8 +31,8 @@ "learning_rate" : { "start_lr": 0.001, - "decay_steps": 5000, - "decay_rate": 0.95 + "stop_lr": 3e-8, + "decay_steps": 5000 }, "_comment": " traing controls", @@ -51,7 +51,6 @@ "numb_test": 10, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training":true, "time_training":true, "profiling": false, diff --git a/examples/water/.gitignore b/examples/water/.gitignore index 831e33d09d..44cec7d508 100644 --- a/examples/water/.gitignore +++ b/examples/water/.gitignore @@ -1,3 +1,13 @@ data.* lcurve*ref tab.xvg + +# for training dirs +*.out +*.pb +out.json +model.ckpt* +checkpoint + +# for lammps +log.cite diff --git a/examples/water/data/set.000/box.npy b/examples/water/data/data_0/set.000/box.npy similarity index 78% rename from examples/water/data/set.000/box.npy rename to examples/water/data/data_0/set.000/box.npy index 276172016a..6ad2de625b 100644 Binary files a/examples/water/data/set.000/box.npy and b/examples/water/data/data_0/set.000/box.npy differ diff --git a/examples/water/data/data_0/set.000/coord.npy b/examples/water/data/data_0/set.000/coord.npy new file mode 100644 index 0000000000..8bd448b125 Binary files /dev/null and b/examples/water/data/data_0/set.000/coord.npy differ diff --git a/examples/water/data/data_0/set.000/energy.npy b/examples/water/data/data_0/set.000/energy.npy new file mode 100644 index 0000000000..d03db103f5 Binary files /dev/null and b/examples/water/data/data_0/set.000/energy.npy differ diff --git a/examples/water/data/data_0/set.000/force.npy b/examples/water/data/data_0/set.000/force.npy new file mode 100644 index 0000000000..10b2ab83a2 Binary files /dev/null and b/examples/water/data/data_0/set.000/force.npy differ diff --git a/examples/water/data/data_0/type.raw b/examples/water/data/data_0/type.raw new file mode 100644 index 0000000000..97e8fdfcf8 --- /dev/null +++ b/examples/water/data/data_0/type.raw @@ -0,0 +1,192 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/examples/water/data/data_0/type_map.raw b/examples/water/data/data_0/type_map.raw new file mode 100644 index 0000000000..e900768b1d --- /dev/null +++ b/examples/water/data/data_0/type_map.raw @@ -0,0 +1,2 @@ +O +H diff --git a/examples/water/data/set.001/box.npy b/examples/water/data/data_1/set.000/box.npy similarity index 78% rename from examples/water/data/set.001/box.npy rename to examples/water/data/data_1/set.000/box.npy index 276172016a..6ad2de625b 100644 Binary files a/examples/water/data/set.001/box.npy and b/examples/water/data/data_1/set.000/box.npy differ diff --git a/examples/water/data/data_1/set.000/coord.npy b/examples/water/data/data_1/set.000/coord.npy new file mode 100644 index 0000000000..49042a04a2 Binary files /dev/null and b/examples/water/data/data_1/set.000/coord.npy differ diff --git a/examples/water/data/data_1/set.000/energy.npy b/examples/water/data/data_1/set.000/energy.npy new file mode 100644 index 0000000000..9fa747389b Binary files /dev/null and b/examples/water/data/data_1/set.000/energy.npy differ diff --git a/examples/water/data/data_1/set.000/force.npy b/examples/water/data/data_1/set.000/force.npy new file mode 100644 index 0000000000..dd8fccb45d Binary files /dev/null and b/examples/water/data/data_1/set.000/force.npy differ diff --git a/examples/water/data/set.002/box.npy b/examples/water/data/data_1/set.001/box.npy similarity index 78% rename from examples/water/data/set.002/box.npy rename to examples/water/data/data_1/set.001/box.npy index 276172016a..6ad2de625b 100644 Binary files a/examples/water/data/set.002/box.npy and b/examples/water/data/data_1/set.001/box.npy differ diff --git a/examples/water/data/data_1/set.001/coord.npy b/examples/water/data/data_1/set.001/coord.npy new file mode 100644 index 0000000000..476bbec5d7 Binary files /dev/null and b/examples/water/data/data_1/set.001/coord.npy differ diff --git a/examples/water/data/data_1/set.001/energy.npy b/examples/water/data/data_1/set.001/energy.npy new file mode 100644 index 0000000000..146dec5351 Binary files /dev/null and b/examples/water/data/data_1/set.001/energy.npy differ diff --git a/examples/water/data/data_1/set.001/force.npy b/examples/water/data/data_1/set.001/force.npy new file mode 100644 index 0000000000..431e38ccf3 Binary files /dev/null and b/examples/water/data/data_1/set.001/force.npy differ diff --git a/examples/water/data/data_1/type.raw b/examples/water/data/data_1/type.raw new file mode 100644 index 0000000000..97e8fdfcf8 --- /dev/null +++ b/examples/water/data/data_1/type.raw @@ -0,0 +1,192 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/examples/water/data/data_1/type_map.raw b/examples/water/data/data_1/type_map.raw new file mode 100644 index 0000000000..e900768b1d --- /dev/null +++ b/examples/water/data/data_1/type_map.raw @@ -0,0 +1,2 @@ +O +H diff --git a/examples/water/data/set.003/box.npy b/examples/water/data/data_2/set.000/box.npy similarity index 78% rename from examples/water/data/set.003/box.npy rename to examples/water/data/data_2/set.000/box.npy index 276172016a..6ad2de625b 100644 Binary files a/examples/water/data/set.003/box.npy and b/examples/water/data/data_2/set.000/box.npy differ diff --git a/examples/water/data/data_2/set.000/coord.npy b/examples/water/data/data_2/set.000/coord.npy new file mode 100644 index 0000000000..b50cf2b802 Binary files /dev/null and b/examples/water/data/data_2/set.000/coord.npy differ diff --git a/examples/water/data/data_2/set.000/energy.npy b/examples/water/data/data_2/set.000/energy.npy new file mode 100644 index 0000000000..52287bab34 Binary files /dev/null and b/examples/water/data/data_2/set.000/energy.npy differ diff --git a/examples/water/data/data_2/set.000/force.npy b/examples/water/data/data_2/set.000/force.npy new file mode 100644 index 0000000000..f1ad439e45 Binary files /dev/null and b/examples/water/data/data_2/set.000/force.npy differ diff --git a/examples/water/data/data_2/type.raw b/examples/water/data/data_2/type.raw new file mode 100644 index 0000000000..97e8fdfcf8 --- /dev/null +++ b/examples/water/data/data_2/type.raw @@ -0,0 +1,192 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/examples/water/data/data_2/type_map.raw b/examples/water/data/data_2/type_map.raw new file mode 100644 index 0000000000..e900768b1d --- /dev/null +++ b/examples/water/data/data_2/type_map.raw @@ -0,0 +1,2 @@ +O +H diff --git a/examples/water/data/data_3/set.000/box.npy b/examples/water/data/data_3/set.000/box.npy new file mode 100644 index 0000000000..6ad2de625b Binary files /dev/null and b/examples/water/data/data_3/set.000/box.npy differ diff --git a/examples/water/data/data_3/set.000/coord.npy b/examples/water/data/data_3/set.000/coord.npy new file mode 100644 index 0000000000..a91e185d24 Binary files /dev/null and b/examples/water/data/data_3/set.000/coord.npy differ diff --git a/examples/water/data/data_3/set.000/energy.npy b/examples/water/data/data_3/set.000/energy.npy new file mode 100644 index 0000000000..d6fc4e3832 Binary files /dev/null and b/examples/water/data/data_3/set.000/energy.npy differ diff --git a/examples/water/data/data_3/set.000/force.npy b/examples/water/data/data_3/set.000/force.npy new file mode 100644 index 0000000000..e85711a47d Binary files /dev/null and b/examples/water/data/data_3/set.000/force.npy differ diff --git a/examples/water/data/data_3/type.raw b/examples/water/data/data_3/type.raw new file mode 100644 index 0000000000..97e8fdfcf8 --- /dev/null +++ b/examples/water/data/data_3/type.raw @@ -0,0 +1,192 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/examples/water/data/data_3/type_map.raw b/examples/water/data/data_3/type_map.raw new file mode 100644 index 0000000000..e900768b1d --- /dev/null +++ b/examples/water/data/data_3/type_map.raw @@ -0,0 +1,2 @@ +O +H diff --git a/examples/water/data/set.000/coord.npy b/examples/water/data/set.000/coord.npy deleted file mode 100644 index ee72d96daa..0000000000 Binary files a/examples/water/data/set.000/coord.npy and /dev/null differ diff --git a/examples/water/data/set.000/energy.npy b/examples/water/data/set.000/energy.npy deleted file mode 100644 index 3c65c55a10..0000000000 Binary files a/examples/water/data/set.000/energy.npy and /dev/null differ diff --git a/examples/water/data/set.000/force.npy b/examples/water/data/set.000/force.npy deleted file mode 100644 index 5ce85d140c..0000000000 Binary files a/examples/water/data/set.000/force.npy and /dev/null differ diff --git a/examples/water/data/set.001/coord.npy b/examples/water/data/set.001/coord.npy deleted file mode 100644 index 8efe9f51f5..0000000000 Binary files a/examples/water/data/set.001/coord.npy and /dev/null differ diff --git a/examples/water/data/set.001/energy.npy b/examples/water/data/set.001/energy.npy deleted file mode 100644 index 317c42eb56..0000000000 Binary files a/examples/water/data/set.001/energy.npy and /dev/null differ diff --git a/examples/water/data/set.001/force.npy b/examples/water/data/set.001/force.npy deleted file mode 100644 index a3676dafce..0000000000 Binary files a/examples/water/data/set.001/force.npy and /dev/null differ diff --git a/examples/water/data/set.002/coord.npy b/examples/water/data/set.002/coord.npy deleted file mode 100644 index 92e54af059..0000000000 Binary files a/examples/water/data/set.002/coord.npy and /dev/null differ diff --git a/examples/water/data/set.002/energy.npy b/examples/water/data/set.002/energy.npy deleted file mode 100644 index da7b9e8d67..0000000000 Binary files a/examples/water/data/set.002/energy.npy and /dev/null differ diff --git a/examples/water/data/set.002/force.npy b/examples/water/data/set.002/force.npy deleted file mode 100644 index 8cbfee08f7..0000000000 Binary files a/examples/water/data/set.002/force.npy and /dev/null differ diff --git a/examples/water/data/set.003/coord.npy b/examples/water/data/set.003/coord.npy deleted file mode 100644 index a71b3cce7c..0000000000 Binary files a/examples/water/data/set.003/coord.npy and /dev/null differ diff --git a/examples/water/data/set.003/energy.npy b/examples/water/data/set.003/energy.npy deleted file mode 100644 index a01f694925..0000000000 Binary files a/examples/water/data/set.003/energy.npy and /dev/null differ diff --git a/examples/water/data/set.003/force.npy b/examples/water/data/set.003/force.npy deleted file mode 100644 index 911ffa579b..0000000000 Binary files a/examples/water/data/set.003/force.npy and /dev/null differ diff --git a/examples/water/data/type.raw b/examples/water/data/type.raw deleted file mode 100644 index 4732208faf..0000000000 --- a/examples/water/data/type.raw +++ /dev/null @@ -1 +0,0 @@ -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 diff --git a/examples/water/hybrid/input.json b/examples/water/hybrid/input.json new file mode 100644 index 0000000000..8423cb7ad4 --- /dev/null +++ b/examples/water/hybrid/input.json @@ -0,0 +1,81 @@ +{ + "_comment": " model parameters", + "model": { + "type_map": ["O", "H"], + "descriptor" :{ + "type": "hybrid", + "list" : [ + { + "type": "se_e2_a", + "sel": [20, 40], + "rcut_smth": 0.50, + "rcut": 4.00, + "neuron": [10, 20, 40], + "resnet_dt": false, + "axis_neuron": 4, + "seed": 1, + "_comment": " that's all" + }, + { + "type": "se_e2_r", + "sel": [46, 92], + "rcut_smth": 0.50, + "rcut": 6.00, + "neuron": [5, 10, 20], + "resnet_dt": false, + "seed": 1, + "_comment": " that's all" + } + ] + }, + "fitting_net" : { + "neuron": [240, 240, 240], + "resnet_dt": true, + "seed": 1, + "_comment": " that's all" + }, + "_comment": " that's all" + }, + + "learning_rate" :{ + "type": "exp", + "decay_steps": 5000, + "start_lr": 0.001, + "stop_lr": 3.51e-8, + "_comment": "that's all" + }, + + "loss" :{ + "type": "ener", + "start_pref_e": 0.02, + "limit_pref_e": 1, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0, + "limit_pref_v": 0, + "_comment": " that's all" + }, + + "training" : { + "training_data": { + "systems": ["../data_water/data_0/", "../data_water/data_1/", "../data_water/data_2/"], + "batch_size": "auto", + "_comment": "that's all" + }, + "validation_data":{ + "systems": ["../data_water/data_3"], + "batch_size": 1, + "numb_btch": 3, + "_comment": "that's all" + }, + "numb_steps": 1000000, + "seed": 10, + "disp_file": "lcurve.out", + "disp_freq": 100, + "save_freq": 1000, + "_comment": "that's all" + }, + + "_comment": "that's all" +} + diff --git a/examples/water/se_e2_a/input.json b/examples/water/se_e2_a/input.json new file mode 100644 index 0000000000..e563af8fc4 --- /dev/null +++ b/examples/water/se_e2_a/input.json @@ -0,0 +1,66 @@ +{ + "_comment": " model parameters", + "model": { + "type_map": ["O", "H"], + "descriptor" :{ + "type": "se_e2_a", + "sel": [46, 92], + "rcut_smth": 0.50, + "rcut": 6.00, + "neuron": [25, 50, 100], + "resnet_dt": false, + "axis_neuron": 16, + "seed": 1, + "_comment": " that's all" + }, + "fitting_net" : { + "neuron": [240, 240, 240], + "resnet_dt": true, + "seed": 1, + "_comment": " that's all" + }, + "_comment": " that's all" + }, + + "learning_rate" :{ + "type": "exp", + "decay_steps": 5000, + "start_lr": 0.001, + "stop_lr": 3.51e-8, + "_comment": "that's all" + }, + + "loss" :{ + "type": "ener", + "start_pref_e": 0.02, + "limit_pref_e": 1, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0, + "limit_pref_v": 0, + "_comment": " that's all" + }, + + "training" : { + "training_data": { + "systems": ["../data_water/data_0/", "../data_water/data_1/", "../data_water/data_2/"], + "batch_size": "auto", + "_comment": "that's all" + }, + "validation_data":{ + "systems": ["../data_water/data_3"], + "batch_size": 1, + "numb_btch": 3, + "_comment": "that's all" + }, + "numb_steps": 1000000, + "seed": 10, + "disp_file": "lcurve.out", + "disp_freq": 100, + "save_freq": 1000, + "_comment": "that's all" + }, + + "_comment": "that's all" +} + diff --git a/examples/water/train/water_se_r.json b/examples/water/se_e2_r/input.json similarity index 69% rename from examples/water/train/water_se_r.json rename to examples/water/se_e2_r/input.json index 8ff31452b8..3548f88929 100644 --- a/examples/water/train/water_se_r.json +++ b/examples/water/se_e2_r/input.json @@ -3,9 +3,9 @@ "model": { "type_map": ["O", "H"], "descriptor": { - "type": "se_r", + "type": "se_e2_r", "sel": [46, 92], - "rcut_smth": 1.00, + "rcut_smth": 0.50, "rcut": 6.00, "neuron": [5, 10, 20], "resnet_dt": false, @@ -25,7 +25,7 @@ "type": "exp", "decay_steps": 5000, "start_lr": 0.005, - "stop_lr": 1.76e-7, + "stop_lr": 3.51e-8, "_comment": " that's all" }, @@ -41,24 +41,23 @@ "_comment": " traing controls", "training" : { - "systems": ["../data/"], - "set_prefix": "set", - "stop_batch": 1000000, - "batch_size": 1, - + "training_data": { + "systems": ["../data_water/data_0/", "../data_water/data_1/", "../data_water/data_2/"], + "batch_size": "auto", + "_comment": "that's all" + }, + "validation_data":{ + "systems": ["../data_water/data_3"], + "batch_size": 1, + "numb_btch": 3, + "_comment": "that's all" + }, + "numb_steps": 1000000, "seed": 1, - - "_comment": " display and restart", - "_comment": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 10, "save_freq": 1000, - "save_ckpt": "model.ckpt", - "disp_training":true, - "time_training":true, - "profiling": false, - "profiling_file": "timeline.json", "_comment": "that's all" }, diff --git a/examples/water/train/water_se_a.json b/examples/water/se_e3/input.json similarity index 66% rename from examples/water/train/water_se_a.json rename to examples/water/se_e3/input.json index 33bb8bab58..8986cc5544 100644 --- a/examples/water/train/water_se_a.json +++ b/examples/water/se_e3/input.json @@ -3,18 +3,17 @@ "model": { "type_map": ["O", "H"], "descriptor" :{ - "type": "se_a", - "sel": [46, 92], - "rcut_smth": 5.80, + "type": "se_e3", + "sel": [40, 80], + "rcut_smth": 0.50, "rcut": 6.00, - "neuron": [25, 50, 100], + "neuron": [2, 4, 8], "resnet_dt": false, - "axis_neuron": 16, "seed": 1, "_comment": " that's all" }, "fitting_net" : { - "neuron": [240, 240, 240], + "neuron": [240, 240, 240], "resnet_dt": true, "seed": 1, "_comment": " that's all" @@ -42,24 +41,29 @@ "_comment": " traing controls", "training" : { - "systems": ["../data/"], - "set_prefix": "set", - "stop_batch": 1000000, - "batch_size": 1, - + "training_data": { + "systems": ["../data_water/data_0/", "../data_water/data_1/", "../data_water/data_2/"], + "batch_size": "auto", + "_comment": "that's all" + }, + "validation_data":{ + "systems": ["../data_water/data_3"], + "batch_size": 1, + "numb_btch": 3, + "_comment": "that's all" + }, + "numb_steps": 1000000, "seed": 1, "_comment": " display and restart", "_comment": " frequencies counted in batch", "disp_file": "lcurve.out", - "disp_freq": 100, - "numb_test": 10, + "disp_freq": 10, + "numb_test": 4, "save_freq": 1000, "save_ckpt": "model.ckpt", "disp_training":true, "time_training":true, - "tensorboard": false, - "tensorboard_log_dir":"log", "profiling": false, "profiling_file":"timeline.json", "_comment": "that's all" diff --git a/examples/water/train/.gitignore b/examples/water/train/.gitignore deleted file mode 100644 index a543fab633..0000000000 --- a/examples/water/train/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -*.out -*.pb -model.ckpt* -checkpoint diff --git a/examples/water/train/polar_se_a.json b/examples/water/train/polar_se_a.json deleted file mode 100644 index 48e7c74b4a..0000000000 --- a/examples/water/train/polar_se_a.json +++ /dev/null @@ -1,60 +0,0 @@ -{ - "_comment": " model parameters", - "model":{ - "type_map": ["O", "H"], - "data_stat_nbatch": 10, - "descriptor" :{ - "type": "se_a", - "sel": [46, 92], - "rcut_smth": 5.80, - "rcut": 6.00, - "neuron": [25, 50, 100], - "resnet_dt": false, - "axis_neuron": 16, - "seed": 1, - "_comment": " that's all" - }, - "fitting_net": { - "type": "polar", - "sel_type": [0], - "fit_diag": false, - "neuron": [100, 100, 100], - "resnet_dt": true, - "seed": 1, - "_comment": " that's all" - }, - "_comment": " that's all" - }, - - "learning_rate" :{ - "type": "exp", - "decay_steps": 5000, - "start_lr": 0.01, - "stop_lr": 3.51e-7, - "_comment": "that's all" - }, - - "_comment": " traing controls", - "training": { - "systems": ["/path/to/data/polar/bulk"], - "set_prefix": "set", - "stop_batch": 1000000, - "batch_size": [1], - - "seed": 1, - - "_comment": " display and restart", - "_comment": " frequencies counted in batch", - "disp_file": "lcurve.out", - "disp_freq": 100, - "numb_test": 10, - "save_freq": 1000, - "save_ckpt": "model.ckpt", - "disp_training":true, - "time_training":true, - "_comment": "that's all" - }, - - "_comment": "that's all" -} - diff --git a/examples/water/train/water.json b/examples/water/train/water.json deleted file mode 100644 index 9564b0ab27..0000000000 --- a/examples/water/train/water.json +++ /dev/null @@ -1,70 +0,0 @@ -{ - "_comment": " model parameters", - "model":{ - "type_map": ["O", "H"], - "data_stat_nbatch": 10, - "descriptor": { - "type": "loc_frame", - "sel_a": [16, 32], - "sel_r": [30, 60], - "rcut": 6.00, - "axis_rule": [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0], - "_comment": " default rule: []", - "_comment": " user defined rule: for each type provides two axes, ", - "_comment": " for each axis: (a_or_r, type, idx)", - "_comment": " if type < 0, exclude type -(type+1)", - "_comment": " for water (O:0, H:1) it can be", - "_comment": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]", - "_comment": " that's all" - }, - "fitting_net": { - "neuron": [240, 120, 60, 30, 10], - "resnet_dt": true, - "seed": 1, - "_comment": " that's all" - }, - "_comment": " that's all" - }, - - "learning_rate" :{ - "type": "exp", - "decay_steps": 5000, - "start_lr": 0.001, - "stop_lr": 3.51e-8, - "_comment": "that's all" - }, - - "loss" : { - "start_pref_e": 0.02, - "limit_pref_e": 8, - "start_pref_f": 1000, - "limit_pref_f": 1, - "start_pref_v": 0, - "limit_pref_v": 0, - "_comment": "that's all" - }, - - "_comment": " traing controls", - "training": { - "systems": ["../data/"], - "set_prefix": "set", - "stop_batch": 1000000, - "batch_size": [4], - - "seed": 1, - - "_comment": " display and restart", - "_comment": " frequencies counted in batch", - "disp_file": "lcurve.out", - "disp_freq": 100, - "numb_test": 10, - "save_freq": 1000, - "save_ckpt": "model.ckpt", - "disp_training":true, - "time_training":true, - "_comment": "that's all" - }, - - "_comment": "that's all" -} - diff --git a/examples/water/train/water_se_a.yaml b/examples/water/train/water_se_a.yaml deleted file mode 100644 index b92bf2ab4e..0000000000 --- a/examples/water/train/water_se_a.yaml +++ /dev/null @@ -1,68 +0,0 @@ -# model parameters -model: - type_map: - - O - - H - descriptor: - type: se_a - sel: - - 46 - - 92 - rcut_smth: 5.8 - rcut: 6.0 - neuron: - - 25 - - 50 - - 100 - resnet_dt: false - axis_neuron: 16 - seed: 1 - # that's all for descriptor - fitting_net: - neuron: - - 240 - - 240 - - 240 - resnet_dt: true - seed: 1 - # that's all for fitting net - # that's all for model - -learning_rate: - type: exp - decay_steps: 5000 - start_lr: 0.001 - stop_lr: 3.51e-08 - # that's all for learnnig rate - -loss: - start_pref_e: 0.02 - limit_pref_e: 1 - start_pref_f: 1000 - limit_pref_f: 1 - start_pref_v: 0 - limit_pref_v: 0 - # that's all for loss - -# training contols -training: - systems: - - ../data/ - set_prefix: set - stop_batch: 1000000 - batch_size: 1 - seed: 1 - # display and restart - # frequencies counted in batch - disp_file: lcurve.out - disp_freq: 100 - numb_test: 10 - save_freq: 1000 - save_ckpt: model.ckpt - load_ckpt: model.ckpt - disp_training: true - time_training: true - profiling: false - profiling_file: timeline.json - # that's all for training -# that's all \ No newline at end of file diff --git a/examples/water/train/water_se_ar.json b/examples/water/train/water_se_ar.json deleted file mode 100644 index 6c4786d2c8..0000000000 --- a/examples/water/train/water_se_ar.json +++ /dev/null @@ -1,83 +0,0 @@ -{ - "_comment": " model parameters", - "model": { - "type_map": ["O", "H"], - "descriptor" :{ - "type": "hybrid", - "list": [ - { - "type": "se_a", - "sel": [20, 40], - "rcut_smth": 3.50, - "rcut": 4.00, - "neuron": [10, 20, 40], - "resnet_dt": false, - "axis_neuron": 4, - "seed": 1, - "_comment": " that's all" - }, - { - "type": "se_r", - "sel": [46, 92], - "rcut_smth": 1.00, - "rcut": 6.00, - "neuron": [5, 10, 20], - "resnet_dt": false, - "seed": 1, - "_comment": " that's all" - } - ] - }, - "fitting_net" : { - "neuron": [240, 240, 240], - "resnet_dt": true, - "seed": 1, - "_comment": " that's all" - }, - "_comment": " that's all" - }, - - "learning_rate" :{ - "type": "exp", - "decay_steps": 5000, - "start_lr": 0.005, - "stop_lr": 1.76e-7, - "_comment": "that's all" - }, - - "loss" :{ - "start_pref_e": 0.02, - "limit_pref_e": 1, - "start_pref_f": 1000, - "limit_pref_f": 1, - "start_pref_v": 0, - "limit_pref_v": 0, - "_comment": " that's all" - }, - - "_comment": " traing controls", - "training" : { - "systems": ["../data/"], - "set_prefix": "set", - "stop_batch": 1000000, - "batch_size": 1, - - "seed": 1, - - "_comment": " display and restart", - "_comment": " frequencies counted in batch", - "disp_file": "lcurve.out", - "disp_freq": 100, - "numb_test": 10, - "save_freq": 1000, - "save_ckpt": "model.ckpt", - "disp_training":true, - "time_training":true, - "profiling": false, - "profiling_file":"timeline.json", - "_comment": "that's all" - }, - - "_comment": "that's all" -} - diff --git a/examples/water/train/water_srtab_example.json b/examples/water/train/water_srtab_example.json deleted file mode 100644 index 2bfe3e32fc..0000000000 --- a/examples/water/train/water_srtab_example.json +++ /dev/null @@ -1,72 +0,0 @@ -{ - "_comment": " model parameters", - "model":{ - "type_map": ["O", "H"], - "use_srtab": "your_tab", - "smin_alpha": float_alpha, - "sw_rmin": float_rmin, - "sw_rmax": float_rmax, - "descriptor": { - "type": "loc_frame", - "sel_a": [16, 32], - "sel_r": [30, 60], - "rcut": 6.00, - "axis_rule": [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0], - "_comment": " default rule: []", - "_comment": " user defined rule: for each type provides two axes, ", - "_comment": " for each axis: (a_or_r, type, idx)", - "_comment": " if type < 0, exclude type -(type+1)", - "_comment": " for water (O:0, H:1) it can be", - "_comment": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]", - "_comment": " that's all" - }, - "fitting_net": { - "neuron": [240, 120, 60, 30, 10], - "resnet_dt": true, - "seed": 1, - "_comment": " that's all" - }, - "_comment": " that's all" - }, - - "learning_rate" :{ - "type": "exp", - "decay_steps": 5000, - "start_lr": 0.001, - "stop_lr": 3.51e-8, - "_comment": "that's all" - }, - - "loss" : { - "start_pref_e": 0.02, - "limit_pref_e": 8, - "start_pref_f": 1000, - "limit_pref_f": 1, - "start_pref_v": 0, - "limit_pref_v": 0, - "_comment": " that's all" - }, - - "_comment": " training controls", - "training" : { - "systems": ["../data/"], - "set_prefix": "set", - "stop_batch": 1000000, - "batch_size": 4, - - "seed": 1, - - "_comment": " display and restart", - "_comment": " frequencies counted in batch", - "disp_file": "lcurve.out", - "disp_freq": 100, - "numb_test": 10, - "save_freq": 1000, - "save_ckpt": "model.ckpt", - "disp_training":true, - "time_training":true, - "_comment": "that's all" - }, - "_comment": "that's all" -} -